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ASINEX-ZINC04510459

 MMsINC code: MMs00345521
Type: Neutral
Formula: C16H16N6O2S2
SMILES:   s1ccnc1NC(=O)CSc1nnc(n1C)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H16N6O2S2/c1-10(23)18-12-5-3-11(4-6-12)14-20-21-16(22(14)2)26-9-13(24)19-15-17-7-8-25-15/h3-8H,9H2,1-2H3,(H,18,23)(H,17,19,24)

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Potential Energy
Epot(MMFF94)=81.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.476 g/mol  logS: -5.86344  SlogP: 2.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608385  Sterimol/B1: 2.53129  Sterimol/B2: 2.86247  Sterimol/B3: 3.1501
  Sterimol/B4: 4.72261  Sterimol/L: 23.0522 
 
 Surface and Volume Properties
  Accessible surface: 643.611  Positive charged surface: 382.723  Negative charged surface: 260.888  Volume: 339.125
  Hydrophobic surface: 444.185  Hydrophilic surface: 199.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.