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CHEMDIV-ZINC00095835

 MMsINC code: MMs00832422
Type: Neutral
Formula: C14H14N4O2S2
SMILES:   s1ccnc1NC(=O)CSc1[nH]c2cc(OCC)ccc2n1
InChI:   InChI=1/C14H14N4O2S2/c1-2-20-9-3-4-10-11(7-9)17-14(16-10)22-8-12(19)18-13-15-5-6-21-13/h3-7H,2,8H2,1H3,(H,16,17)(H,15,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.424 g/mol  logS: -5.27311  SlogP: 3.1489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00428662  Sterimol/B1: 2.37556  Sterimol/B2: 2.37625  Sterimol/B3: 3.57637
  Sterimol/B4: 4.41213  Sterimol/L: 21.2675 
 
 Surface and Volume Properties
  Accessible surface: 586.478  Positive charged surface: 358.449  Negative charged surface: 228.029  Volume: 292.5
  Hydrophobic surface: 390.899  Hydrophilic surface: 195.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.