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PUBCHEM-ZINC02700976

 MMsINC code: MMs02911319
Type: Ionized
Formula: C18H13ClNO4S2-
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(C(CC)C(=O)[O-])C\1=O
InChI:   InChI=1/C18H14ClNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-10-7-8-14(24-10)11-5-3-4-6-12(11)19/h3-9,13H,2H2,1H3,(H,22,23)/p-1/b15-9-/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=47.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -7.90426  SlogP: 3.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648356  Sterimol/B1: 2.38746  Sterimol/B2: 5.11679  Sterimol/B3: 5.67825
  Sterimol/B4: 6.46606  Sterimol/L: 16.6068 
 
 Surface and Volume Properties
  Accessible surface: 612.322  Positive charged surface: 255.507  Negative charged surface: 356.815  Volume: 344.75
  Hydrophobic surface: 405.476  Hydrophilic surface: 206.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02911318
PUBCHEM-ZINC02700976