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CHEMDIV-ZINC03021685

 MMsINC code: MMs00902959
Type: Neutral
Formula: C30H29ClN2O3S2
SMILES:   Clc1cc(Sc2ccc(S(=O)(=O)N(CC)c3cc(ccc3)C)cc2C(=O)NCc2ccc(cc2)
C)ccc1
InChI:   InChI=1/C30H29ClN2O3S2/c1-4-33(25-9-5-7-22(3)17-25)38(35,36)27-15-16-29(37-26-10-6-8-24(31)18-26)28(19-27)30(34)32-20-23-13-11-21(2)12-14-23/h5-19H,4,20H2,1-3H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.158 g/mol  logS: -9.89093  SlogP: 7.51964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710115  Sterimol/B1: 3.0073  Sterimol/B2: 5.92996  Sterimol/B3: 6.02843
  Sterimol/B4: 10.1698  Sterimol/L: 18.4999 
 
 Surface and Volume Properties
  Accessible surface: 871.629  Positive charged surface: 454.796  Negative charged surface: 416.833  Volume: 525.25
  Hydrophobic surface: 740.849  Hydrophilic surface: 130.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.