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CHEMBRIDGE-ZINC04740872

 MMsINC code: MMs00781954
Type: Neutral
Formula: C15H19N3O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1[nH]nc(n1)CCCC
InChI:   InChI=1/C15H19N3O2S/c1-3-4-5-14-16-15(18-17-14)21-10-13(19)11-6-8-12(20-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=58.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -4.98065  SlogP: 3.13087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310488  Sterimol/B1: 2.09073  Sterimol/B2: 2.54039  Sterimol/B3: 4.20294
  Sterimol/B4: 8.39902  Sterimol/L: 15.899 
 
 Surface and Volume Properties
  Accessible surface: 591.024  Positive charged surface: 402.182  Negative charged surface: 188.842  Volume: 293.625
  Hydrophobic surface: 406.661  Hydrophilic surface: 184.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.