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CHEMSTAR-ZINC04554959

 MMsINC code: MMs01118528
Type: Neutral
Formula: C18H18ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CCCC)C1=O)cccc2
InChI:   InChI=1/C18H18ClNO3S/c1-2-3-10-20-13-7-5-4-6-12(13)18(23,17(20)22)11-14(21)15-8-9-16(19)24-15/h4-9,23H,2-3,10-11H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.865 g/mol  logS: -5.27843  SlogP: 4.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693268  Sterimol/B1: 2.07463  Sterimol/B2: 3.58566  Sterimol/B3: 4.425
  Sterimol/B4: 8.92959  Sterimol/L: 17.6871 
 
 Surface and Volume Properties
  Accessible surface: 602.075  Positive charged surface: 304.61  Negative charged surface: 297.465  Volume: 325.875
  Hydrophobic surface: 508.699  Hydrophilic surface: 93.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.