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CHEMDIV-ZINC06804725

 MMsINC code: MMs01031915
Type: Neutral
Formula: C17H19ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC(CCc1occc1)C
InChI:   InChI=1/C17H19ClN2O2S/c1-3-20-13-10-16(18)23-15(13)9-14(20)17(21)19-11(2)6-7-12-5-4-8-22-12/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=22.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.87 g/mol  logS: -4.97307  SlogP: 4.98657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677769  Sterimol/B1: 2.81804  Sterimol/B2: 3.03583  Sterimol/B3: 4.50123
  Sterimol/B4: 7.86684  Sterimol/L: 17.9389 
 
 Surface and Volume Properties
  Accessible surface: 618.537  Positive charged surface: 307.94  Negative charged surface: 310.597  Volume: 322.625
  Hydrophobic surface: 538.155  Hydrophilic surface: 80.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.