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ENAMINE-ZINC03298693

 MMsINC code: MMs01357315
Type: Tautomer
Formula: C13H8N4S2
SMILES:   s1cccc1-c1nnsc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H8N4S2/c1-2-5-9-8(4-1)14-13(15-9)12-11(16-17-19-12)10-6-3-7-18-10/h1-7H,(H,14,15)

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Potential Energy
Epot(MMFF94)=62.7234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.367 g/mol  logS: -5.17104  SlogP: 3.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131656  Sterimol/B1: 2.39765  Sterimol/B2: 3.26624  Sterimol/B3: 4.56583
  Sterimol/B4: 6.35943  Sterimol/L: 13.1084 
 
 Surface and Volume Properties
  Accessible surface: 464.736  Positive charged surface: 248.263  Negative charged surface: 216.474  Volume: 242.125
  Hydrophobic surface: 383.081  Hydrophilic surface: 81.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01357314
ENAMINE-ZINC03298693