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CHEMDIV-ZINC06876979

 MMsINC code: MMs01052073
Type: Neutral
Formula: C18H20N2O2S
SMILES:   S1c2c(N(CC1CC)C(=O)Nc1cc(OC)ccc1)cccc2
InChI:   InChI=1/C18H20N2O2S/c1-3-15-12-20(16-9-4-5-10-17(16)23-15)18(21)19-13-7-6-8-14(11-13)22-2/h4-11,15H,3,12H2,1-2H3,(H,19,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=108.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -4.89566  SlogP: 4.618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283509  Sterimol/B1: 2.48575  Sterimol/B2: 2.50786  Sterimol/B3: 3.95426
  Sterimol/B4: 9.82954  Sterimol/L: 15.9622 
 
 Surface and Volume Properties
  Accessible surface: 578.283  Positive charged surface: 374.358  Negative charged surface: 203.925  Volume: 313.75
  Hydrophobic surface: 493.443  Hydrophilic surface: 84.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.