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CHEMBRIDGE-ZINC01060938

 MMsINC code: MMs00655977
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1cccc1CC(=O)Nc1nn(CC(=O)NCc2occc2)c(c1)C
InChI:   InChI=1/C17H18N4O3S/c1-12-8-15(19-16(22)9-14-5-3-7-25-14)20-21(12)11-17(23)18-10-13-4-2-6-24-13/h2-8H,9-11H2,1H3,(H,18,23)(H,19,20,22)

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Potential Energy
Epot(MMFF94)=46.2565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -3.86975  SlogP: 2.87639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335302  Sterimol/B1: 2.208  Sterimol/B2: 3.23935  Sterimol/B3: 4.57289
  Sterimol/B4: 6.60133  Sterimol/L: 21.1513 
 
 Surface and Volume Properties
  Accessible surface: 647.624  Positive charged surface: 362.483  Negative charged surface: 285.141  Volume: 328.5
  Hydrophobic surface: 512.822  Hydrophilic surface: 134.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.