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ENAMINE-ZINC06657767

 MMsINC code: MMs01694940
Type: Neutral
Formula: C14H14N4OS2
SMILES:   s1cc(nc1NC(=O)C)CSc1nc2c(n1C)cccc2
InChI:   InChI=1/C14H14N4OS2/c1-9(19)15-13-16-10(7-20-13)8-21-14-17-11-5-3-4-6-12(11)18(14)2/h3-7H,8H2,1-2H3,(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -4.92337  SlogP: 3.9061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452599  Sterimol/B1: 2.15337  Sterimol/B2: 4.38684  Sterimol/B3: 4.69565
  Sterimol/B4: 5.58757  Sterimol/L: 18.8917 
 
 Surface and Volume Properties
  Accessible surface: 561.714  Positive charged surface: 334.038  Negative charged surface: 227.676  Volume: 287.125
  Hydrophobic surface: 425.22  Hydrophilic surface: 136.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.