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CHEMBRIDGE-ZINC01122676

 MMsINC code: MMs00664983
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NC(C)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H17N3O2S/c1-10(2)16-14(20)9-21-15-17-12(8-13(19)18-15)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=22.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.60813  SlogP: 1.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265644  Sterimol/B1: 2.49442  Sterimol/B2: 4.11503  Sterimol/B3: 4.25605
  Sterimol/B4: 7.33205  Sterimol/L: 15.664 
 
 Surface and Volume Properties
  Accessible surface: 560.712  Positive charged surface: 320.93  Negative charged surface: 239.782  Volume: 286.375
  Hydrophobic surface: 351.963  Hydrophilic surface: 208.749
 
 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.