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ENAMINE-ZINC03358230

 MMsINC code: MMs01394225
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)CSc1nnnn1-c1cc(ccc1C)C
InChI:   InChI=1/C19H18N6OS2/c1-11-6-7-12(2)15(8-11)25-19(22-23-24-25)27-10-17(26)21-18-14(9-20)13-4-3-5-16(13)28-18/h6-8H,3-5,10H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=130.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -6.19682  SlogP: 3.43176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310439  Sterimol/B1: 2.16176  Sterimol/B2: 2.47087  Sterimol/B3: 4.93497
  Sterimol/B4: 8.89583  Sterimol/L: 18.8524 
 
 Surface and Volume Properties
  Accessible surface: 676.81  Positive charged surface: 373.96  Negative charged surface: 269.769  Volume: 368.5
  Hydrophobic surface: 509.778  Hydrophilic surface: 167.032
 
 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.