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CHEMBRIDGE-ZINC00141535

 MMsINC code: MMs00591063
Type: Neutral
Formula: C13H10N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C13H10N4O3S/c1-7-15-16-13(21-7)14-10(18)6-17-11(19)8-4-2-3-5-9(8)12(17)20/h2-5H,6H2,1H3,(H,14,16,18)

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Potential Energy
Epot(MMFF94)=45.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.314 g/mol  logS: -3.86166  SlogP: 1.08122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665805  Sterimol/B1: 2.44725  Sterimol/B2: 3.99288  Sterimol/B3: 4.00164
  Sterimol/B4: 5.30975  Sterimol/L: 16.6081 
 
 Surface and Volume Properties
  Accessible surface: 510.582  Positive charged surface: 258.157  Negative charged surface: 252.425  Volume: 253.125
  Hydrophobic surface: 333.789  Hydrophilic surface: 176.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.