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IBS-ZINC04747571

MMsINC code: MMs01891699

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-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0193 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: 0.0714991  Sterimol/B1: 2.13866  Sterimol/B2: 3.18425  Sterimol/B3: 5.55255
  Sterimol/B4: 7.91191  Sterimol/L: 15.6415 
 
 Surface and Volume Properties
  Accessible surface: 598.685  Positive charged surface: 233.773  Negative charged surface: 364.913  Volume: 344.5
  Hydrophobic surface: 390.159  Hydrophilic surface: 208.526
 
 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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MMs01891698
IBS-ZINC04747571