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ENAMINE-ZINC06851596

 MMsINC code: MMs01706433
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1cccc1Cc1nnc(SC(C(=O)N(C)C)c2ccccc2)n1C1CC1
InChI:   InChI=1/C20H22N4OS2/c1-23(2)19(25)18(14-7-4-3-5-8-14)27-20-22-21-17(24(20)15-10-11-15)13-16-9-6-12-26-16/h3-9,12,15,18H,10-11,13H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=118.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -5.32881  SlogP: 4.37787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150386  Sterimol/B1: 2.22958  Sterimol/B2: 2.37944  Sterimol/B3: 6.51571
  Sterimol/B4: 8.16847  Sterimol/L: 16.2278 
 
 Surface and Volume Properties
  Accessible surface: 651.964  Positive charged surface: 385.682  Negative charged surface: 266.282  Volume: 379.625
  Hydrophobic surface: 545.874  Hydrophilic surface: 106.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.