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ENAMINE-ZINC03215323

 MMsINC code: MMs01309490
Type: Neutral
Formula: C30H30ClN3O5S
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccc(S(=O)(=O)N3C
CCCC3)cc2)c1C
InChI:   InChI=1/C30H30ClN3O5S/c1-20-26(19-29(35)32-23-10-13-25(14-11-23)40(37,38)33-16-4-3-5-17-33)27-18-24(39-2)12-15-28(27)34(20)30(36)21-6-8-22(31)9-7-21/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.105 g/mol  logS: -7.52123  SlogP: 5.65599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426048  Sterimol/B1: 1.969  Sterimol/B2: 3.97744  Sterimol/B3: 4.45598
  Sterimol/B4: 10.8144  Sterimol/L: 24.7048 
 
 Surface and Volume Properties
  Accessible surface: 883.294  Positive charged surface: 515.269  Negative charged surface: 366.075  Volume: 524.75
  Hydrophobic surface: 759.231  Hydrophilic surface: 124.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.