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ENAMINE-ZINC03351381

 MMsINC code: MMs01389846
Type: Neutral
Formula: C29H28ClN5O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(C)C=1C(=O)N(N(C)C=1C)c1ccccc1)C(=O)NCC
c1c2c([nH]c1)cccc2
InChI:   InChI=1/C29H28ClN5O4S/c1-19-27(29(37)35(33(19)2)22-9-5-4-6-10-22)34(3)40(38,39)26-17-20(13-14-24(26)30)28(36)31-16-15-21-18-32-25-12-8-7-11-23(21)25/h4-14,17-18,32H,15-16H2,1-3H3,(H,31,36)

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Potential Energy
Epot(MMFF94)=206.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.093 g/mol  logS: -6.75456  SlogP: 4.53937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288188  Sterimol/B1: 1.969  Sterimol/B2: 3.9339  Sterimol/B3: 4.54622
  Sterimol/B4: 9.4275  Sterimol/L: 24.2787 
 
 Surface and Volume Properties
  Accessible surface: 855.754  Positive charged surface: 487.527  Negative charged surface: 363.095  Volume: 514.75
  Hydrophobic surface: 705.108  Hydrophilic surface: 150.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.