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ENAMINE-ZINC03377407

 MMsINC code: MMs01404874
Type: Neutral
Formula: C19H16ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC#N)=O)cc1
InChI:   InChI=1/C19H16ClN3O4S/c20-14-5-7-15(8-6-14)28(25,26)23-18(19(24)27-10-9-21)11-13-12-22-17-4-2-1-3-16(13)17/h1-8,12,18,22-23H,10-11H2/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=49.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.873 g/mol  logS: -4.86196  SlogP: 2.77765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132013  Sterimol/B1: 2.3154  Sterimol/B2: 3.43902  Sterimol/B3: 5.26643
  Sterimol/B4: 8.57653  Sterimol/L: 16.2338 
 
 Surface and Volume Properties
  Accessible surface: 628.165  Positive charged surface: 304.122  Negative charged surface: 321.246  Volume: 356.375
  Hydrophobic surface: 417.403  Hydrophilic surface: 210.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.