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CHEMSTAR-ZINC04510471

 MMsINC code: MMs01113722
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S(c1ccc(cc1)C)c1oc(cc1)\C=N\NC(=O)N
InChI:   InChI=1/C13H13N3O2S/c1-9-2-5-11(6-3-9)19-12-7-4-10(18-12)8-15-16-13(14)17/h2-8H,1H3,(H3,14,16,17)/b15-8+

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Potential Energy
Epot(MMFF94)=31.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -5.09947  SlogP: 2.74142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979365  Sterimol/B1: 3.53014  Sterimol/B2: 3.8312  Sterimol/B3: 4.97477
  Sterimol/B4: 7.37494  Sterimol/L: 12.4247 
 
 Surface and Volume Properties
  Accessible surface: 506.387  Positive charged surface: 299.102  Negative charged surface: 207.286  Volume: 255.375
  Hydrophobic surface: 349.954  Hydrophilic surface: 156.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.