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CHEMBLOCK-ZINC03671209

 MMsINC code: MMs00540110
Type: Neutral
Formula: C16H11ClN2O3S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\S\C(\NC\1=O)=N\C(=O)C
InChI:   InChI=1/C16H11ClN2O3S/c1-9(20)18-16-19-15(21)14(23-16)8-12-6-7-13(22-12)10-2-4-11(17)5-3-10/h2-8H,1H3,(H,18,19,20,21)/b14-8-

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Potential Energy
Epot(MMFF94)=27.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.794 g/mol  logS: -6.46114  SlogP: 3.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0030178  Sterimol/B1: 2.32199  Sterimol/B2: 2.5309  Sterimol/B3: 3.67438
  Sterimol/B4: 8.17124  Sterimol/L: 16.3828 
 
 Surface and Volume Properties
  Accessible surface: 564.782  Positive charged surface: 255.386  Negative charged surface: 309.397  Volume: 292.25
  Hydrophobic surface: 414.959  Hydrophilic surface: 149.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.