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PUBCHEM-ZINC00574237

 MMsINC code: MMs02707725
Type: Neutral
Formula: C15H14N4O2S2
SMILES:   s1c(C(=O)C)c(C)c(C#N)c1NC(=O)CSc1nc(ccn1)C
InChI:   InChI=1/C15H14N4O2S2/c1-8-4-5-17-15(18-8)22-7-12(21)19-14-11(6-16)9(2)13(23-14)10(3)20/h4-5H,7H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.435 g/mol  logS: -5.1623  SlogP: 2.96002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00666354  Sterimol/B1: 2.51199  Sterimol/B2: 2.51346  Sterimol/B3: 3.47125
  Sterimol/B4: 7.34253  Sterimol/L: 18.4106 
 
 Surface and Volume Properties
  Accessible surface: 595.433  Positive charged surface: 341.561  Negative charged surface: 253.871  Volume: 309.375
  Hydrophobic surface: 398.439  Hydrophilic surface: 196.994
 
 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.