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ENAMINE-ZINC03370398

 MMsINC code: MMs01401424
Type: Neutral
Formula: C11H7N3OS2
SMILES:   s1ccnc1NC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C11H7N3OS2/c15-10(14-11-12-3-4-16-11)7-1-2-8-9(5-7)17-6-13-8/h1-6H,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=48.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.329 g/mol  logS: -3.51135  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9645e-07  Sterimol/B1: 2.18715  Sterimol/B2: 2.19034  Sterimol/B3: 2.85695
  Sterimol/B4: 5.19797  Sterimol/L: 15.6839 
 
 Surface and Volume Properties
  Accessible surface: 437.418  Positive charged surface: 230.077  Negative charged surface: 207.341  Volume: 217.625
  Hydrophobic surface: 313.684  Hydrophilic surface: 123.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.