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ASINEX-ZINC00418127

 MMsINC code: MMs00132319
Type: Neutral
Formula: C14H13N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nncn1C)-c1ccccc1
InChI:   InChI=1/C14H13N5OS2/c1-19-9-15-18-14(19)22-8-12(20)17-13-16-11(7-21-13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,16,17,20)

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Potential Energy
Epot(MMFF94)=54.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.424 g/mol  logS: -5.36351  SlogP: 3.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00314429  Sterimol/B1: 2.37643  Sterimol/B2: 2.5132  Sterimol/B3: 3.00316
  Sterimol/B4: 5.50021  Sterimol/L: 19.7052 
 
 Surface and Volume Properties
  Accessible surface: 568.383  Positive charged surface: 332.859  Negative charged surface: 235.524  Volume: 292.25
  Hydrophobic surface: 423.975  Hydrophilic surface: 144.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.