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ENAMINE-ZINC04828279

 MMsINC code: MMs01554049
Type: Neutral
Formula: C15H10N4O3S
SMILES:   S(Cc1oc(nn1)-c1ccccc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H10N4O3S/c1-2-5-10(6-3-1)13-17-16-12(21-13)9-23-15-19-18-14(22-15)11-7-4-8-20-11/h1-8H,9H2

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Potential Energy
Epot(MMFF94)=54.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.336 g/mol  logS: -8.10925  SlogP: 3.9383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021347  Sterimol/B1: 3.17079  Sterimol/B2: 3.28154  Sterimol/B3: 3.35441
  Sterimol/B4: 5.17426  Sterimol/L: 20.5538 
 
 Surface and Volume Properties
  Accessible surface: 574.869  Positive charged surface: 256.774  Negative charged surface: 318.094  Volume: 279.5
  Hydrophobic surface: 373.214  Hydrophilic surface: 201.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.