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ENAMINE-ZINC02726268

 MMsINC code: MMs01286720
Type: Neutral
Formula: C17H13ClN2OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CC1
InChI:   InChI=1/C17H13ClN2OS/c18-16-8-7-15(22-16)14-9-12(17(21)19-10-5-6-10)11-3-1-2-4-13(11)20-14/h1-4,7-10H,5-6H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=72.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.823 g/mol  logS: -5.73521  SlogP: 4.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215242  Sterimol/B1: 2.44248  Sterimol/B2: 2.67877  Sterimol/B3: 3.04678
  Sterimol/B4: 12.1243  Sterimol/L: 14.0519 
 
 Surface and Volume Properties
  Accessible surface: 562.933  Positive charged surface: 254.852  Negative charged surface: 302.545  Volume: 295.25
  Hydrophobic surface: 464.845  Hydrophilic surface: 98.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.