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IBS-ZINC02240008

 MMsINC code: MMs01812993
Type: Neutral
Formula: C17H12ClNO4S2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(CCC(O)=O)C\1=O
InChI:   InChI=1/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+

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Potential Energy
Epot(MMFF94)=51.6178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -6.99675  SlogP: 4.2759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262494  Sterimol/B1: 2.79231  Sterimol/B2: 2.94413  Sterimol/B3: 5.08584
  Sterimol/B4: 7.368  Sterimol/L: 15.3351 
 
 Surface and Volume Properties
  Accessible surface: 596.552  Positive charged surface: 240.432  Negative charged surface: 356.12  Volume: 326.125
  Hydrophobic surface: 373.589  Hydrophilic surface: 222.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01812994
IBS-ZINC02240008