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IBS-ZINC02218698

 MMsINC code: MMs01806444
Type: Neutral
Formula: C16H12Cl2N2O3S
SMILES:   Clc1cc(ccc1C(=O)NC(=S)Nc1cc(C(O)=O)c(Cl)cc1)C
InChI:   InChI=1/C16H12Cl2N2O3S/c1-8-2-4-10(13(18)6-8)14(21)20-16(24)19-9-3-5-12(17)11(7-9)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,24)

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Potential Energy
Epot(MMFF94)=134.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.255 g/mol  logS: -6.73026  SlogP: 4.12682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212577  Sterimol/B1: 2.41424  Sterimol/B2: 3.90821  Sterimol/B3: 4.29104
  Sterimol/B4: 5.10483  Sterimol/L: 18.5423 
 
 Surface and Volume Properties
  Accessible surface: 583.115  Positive charged surface: 267.002  Negative charged surface: 316.114  Volume: 311.75
  Hydrophobic surface: 400.607  Hydrophilic surface: 182.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01806445
IBS-ZINC02218698