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ENAMINE-ZINC06847000

 MMsINC code: MMs01704073
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(C(C(=O)N(C)C)c1ccccc1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-13-8-7-11-15(12-13)17-20-21-19(24-17)25-16(18(23)22(2)3)14-9-5-4-6-10-14/h4-12,16H,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.28345  SlogP: 4.06212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525955  Sterimol/B1: 3.20482  Sterimol/B2: 3.96416  Sterimol/B3: 4.53474
  Sterimol/B4: 5.90075  Sterimol/L: 18.322 
 
 Surface and Volume Properties
  Accessible surface: 620.884  Positive charged surface: 375.253  Negative charged surface: 245.631  Volume: 338.75
  Hydrophobic surface: 516.319  Hydrophilic surface: 104.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.