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CHEMBRIDGE-ZINC00508156

 MMsINC code: MMs00630520
Type: Neutral
Formula: C14H12N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)CC
InChI:   InChI=1/C14H12N4O3S/c1-2-11-16-17-14(22-11)15-10(19)7-18-12(20)8-5-3-4-6-9(8)13(18)21/h3-6H,2,7H2,1H3,(H,15,17,19)

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Potential Energy
Epot(MMFF94)=43.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.341 g/mol  logS: -4.06343  SlogP: 1.33517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594399  Sterimol/B1: 2.51286  Sterimol/B2: 3.66789  Sterimol/B3: 4.44009
  Sterimol/B4: 5.53811  Sterimol/L: 17.5466 
 
 Surface and Volume Properties
  Accessible surface: 540.816  Positive charged surface: 296.541  Negative charged surface: 244.275  Volume: 271.375
  Hydrophobic surface: 343.898  Hydrophilic surface: 196.918
 
 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.