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ENAMINE-ZINC03292475

 MMsINC code: MMs01353997
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2cc(NC(C(=O)Nc3cc(ccc3)C(=O)C)C)ccc2nc1SC
InChI:   InChI=1/C19H19N3O2S2/c1-11(18(24)21-14-6-4-5-13(9-14)12(2)23)20-15-7-8-16-17(10-15)26-19(22-16)25-3/h4-11,20H,1-3H3,(H,21,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.1255  SlogP: 4.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279999  Sterimol/B1: 2.11751  Sterimol/B2: 3.28782  Sterimol/B3: 5.18222
  Sterimol/B4: 6.0368  Sterimol/L: 21.397 
 
 Surface and Volume Properties
  Accessible surface: 664.195  Positive charged surface: 345.441  Negative charged surface: 318.753  Volume: 354.125
  Hydrophobic surface: 488.576  Hydrophilic surface: 175.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.