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OTAVA-ZINC02889672

 MMsINC code: MMs02581378
Type: Neutral
Formula: C21H18ClNO4S
SMILES:   Clc1cc(ccc1)C(=O)Nc1scc(-c2ccc(OCC)cc2)c1C(OC)=O
InChI:   InChI=1/C21H18ClNO4S/c1-3-27-16-9-7-13(8-10-16)17-12-28-20(18(17)21(25)26-2)23-19(24)14-5-4-6-15(22)11-14/h4-12H,3H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=100.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -7.23987  SlogP: 5.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269948  Sterimol/B1: 2.72255  Sterimol/B2: 4.15815  Sterimol/B3: 4.5529
  Sterimol/B4: 6.16628  Sterimol/L: 20.2125 
 
 Surface and Volume Properties
  Accessible surface: 685.005  Positive charged surface: 360.197  Negative charged surface: 324.808  Volume: 372.25
  Hydrophobic surface: 592.337  Hydrophilic surface: 92.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.