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ENAMINE-ZINC03262862

 MMsINC code: MMs01337767
Type: Neutral
Formula: C27H29N3O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cccc(C)c1C)c1ccc(OC
C)cc1
InChI:   InChI=1/C27H29N3O4S/c1-4-34-21-12-14-22(15-13-21)35(32,33)30-26(16-20-17-28-25-10-6-5-9-23(20)25)27(31)29-24-11-7-8-18(2)19(24)3/h5-15,17,26,28,30H,4,16H2,1-3H3,(H,29,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.612 g/mol  logS: -6.35054  SlogP: 4.71171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146931  Sterimol/B1: 2.54087  Sterimol/B2: 3.07491  Sterimol/B3: 7.2749
  Sterimol/B4: 8.25958  Sterimol/L: 18.5898 
 
 Surface and Volume Properties
  Accessible surface: 718.538  Positive charged surface: 433.154  Negative charged surface: 282.524  Volume: 467.375
  Hydrophobic surface: 561.361  Hydrophilic surface: 157.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.