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PUBCHEM-ZINC02859137

 MMsINC code: MMs02943123
Type: Neutral
Formula: C20H22N2O2S
SMILES:   S=C(NC1CCCc2c1cccc2)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H22N2O2S/c1-2-24-19(23)15-10-12-16(13-11-15)21-20(25)22-18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,2,5,7,9H2,1H3,(H2,21,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=126.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -6.02253  SlogP: 4.32277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395857  Sterimol/B1: 3.53453  Sterimol/B2: 3.94515  Sterimol/B3: 4.66882
  Sterimol/B4: 5.41496  Sterimol/L: 19.4875 
 
 Surface and Volume Properties
  Accessible surface: 626.002  Positive charged surface: 397.51  Negative charged surface: 228.492  Volume: 343.875
  Hydrophobic surface: 492.811  Hydrophilic surface: 133.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.