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MAYBRIDGE-ZINC04334894

 MMsINC code: MMs02167948
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CCC)c1ncccc1C(=O)Nc1c2nonc2ccc1
InChI:   InChI=1/C15H14N4O2S/c1-2-9-22-15-10(5-4-8-16-15)14(20)17-11-6-3-7-12-13(11)19-21-18-12/h3-8H,2,9H2,1H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=120.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -4.41302  SlogP: 3.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249591  Sterimol/B1: 2.80071  Sterimol/B2: 2.99394  Sterimol/B3: 3.11841
  Sterimol/B4: 8.08522  Sterimol/L: 16.2895 
 
 Surface and Volume Properties
  Accessible surface: 538.256  Positive charged surface: 340.844  Negative charged surface: 197.412  Volume: 280.875
  Hydrophobic surface: 359.333  Hydrophilic surface: 178.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.