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IBS-ZINC01220237

 MMsINC code: MMs01762689
Type: Neutral
Formula: C18H14ClNO4S3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(C/1=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C18H14ClNO4S3/c19-12-3-1-2-11(8-12)15-5-4-14(24-15)9-16-17(21)20(18(25)26-16)13-6-7-27(22,23)10-13/h1-5,8-9,13H,6-7,10H2/b16-9-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.964 g/mol  logS: -7.58077  SlogP: 3.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274104  Sterimol/B1: 2.49596  Sterimol/B2: 3.54107  Sterimol/B3: 3.62444
  Sterimol/B4: 8.142  Sterimol/L: 19.6759 
 
 Surface and Volume Properties
  Accessible surface: 631.888  Positive charged surface: 253.568  Negative charged surface: 378.32  Volume: 354.875
  Hydrophobic surface: 447.547  Hydrophilic surface: 184.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.