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NIH-ZINC06528368

 MMsINC code: MMs02538529
Type: Neutral
Formula: C19H20N4O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C19H20N4O4S2/c1-12(24)23-9-8-15-16(10-20)19(28-17(15)11-23)21-18(25)13-4-6-14(7-5-13)29(26,27)22(2)3/h4-7H,8-9,11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=77.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.525 g/mol  logS: -3.96866  SlogP: 2.29335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267275  Sterimol/B1: 2.24645  Sterimol/B2: 3.20007  Sterimol/B3: 4.01514
  Sterimol/B4: 7.59173  Sterimol/L: 20.0712 
 
 Surface and Volume Properties
  Accessible surface: 668.495  Positive charged surface: 406.516  Negative charged surface: 261.978  Volume: 376.625
  Hydrophobic surface: 474.522  Hydrophilic surface: 193.973
 
 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: 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.