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ENAMINE-ZINC06850146

 MMsINC code: MMs01705661
Type: Neutral
Formula: C18H16ClN5O2S
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)c2sccc2)c(-n2ncnc2)cc1
InChI:   InChI=1/C18H16ClN5O2S/c19-12-5-6-14(24-11-20-10-21-24)13(9-12)22-17(25)15-3-1-7-23(15)18(26)16-4-2-8-27-16/h2,4-6,8-11,15H,1,3,7H2,(H,22,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=121.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.878 g/mol  logS: -4.83116  SlogP: 3.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190741  Sterimol/B1: 2.95042  Sterimol/B2: 3.41854  Sterimol/B3: 6.85068
  Sterimol/B4: 6.93373  Sterimol/L: 15.8287 
 
 Surface and Volume Properties
  Accessible surface: 620.105  Positive charged surface: 330.269  Negative charged surface: 289.836  Volume: 345
  Hydrophobic surface: 514.33  Hydrophilic surface: 105.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.