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ASINEX-ZINC00781757

 MMsINC code: MMs00161540
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nncn1C)CC)-c1ccccc1
InChI:   InChI=1/C16H17N5OS2/c1-3-13(24-16-20-17-10-21(16)2)14(22)19-15-18-12(9-23-15)11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,18,19,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.89249  SlogP: 3.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605818  Sterimol/B1: 2.53122  Sterimol/B2: 3.72614  Sterimol/B3: 4.20631
  Sterimol/B4: 8.97539  Sterimol/L: 17.7624 
 
 Surface and Volume Properties
  Accessible surface: 615.678  Positive charged surface: 371.291  Negative charged surface: 244.387  Volume: 326.25
  Hydrophobic surface: 487.754  Hydrophilic surface: 127.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.