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OTAVA-ZINC05552419

 MMsINC code: MMs02600959
Type: Neutral
Formula: C18H15Cl2NO3S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC(=O)N(CCCC)C/1=O
InChI:   InChI=1/C18H15Cl2NO3S/c1-2-3-8-21-17(22)16(25-18(21)23)10-12-5-7-15(24-12)13-9-11(19)4-6-14(13)20/h4-7,9-10H,2-3,8H2,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=49.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.294 g/mol  logS: -7.6442  SlogP: 6.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720739  Sterimol/B1: 2.30691  Sterimol/B2: 4.08548  Sterimol/B3: 4.56594
  Sterimol/B4: 8.46938  Sterimol/L: 14.5936 
 
 Surface and Volume Properties
  Accessible surface: 608.723  Positive charged surface: 286.675  Negative charged surface: 322.047  Volume: 339.375
  Hydrophobic surface: 484.815  Hydrophilic surface: 123.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.