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ENAMINE-ZINC03554451

 MMsINC code: MMs01505631
Type: Neutral
Formula: C17H15ClN4O4S
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C17H15ClN4O4S/c1-10(16(23)20-21-17(24)11-5-4-6-12(18)9-11)19-15-13-7-2-3-8-14(13)27(25,26)22-15/h2-10H,1H3,(H,19,22)(H,20,23)(H,21,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.85 g/mol  logS: -5.31369  SlogP: 1.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232918  Sterimol/B1: 2.38011  Sterimol/B2: 2.53601  Sterimol/B3: 5.69963
  Sterimol/B4: 7.69362  Sterimol/L: 19.2562 
 
 Surface and Volume Properties
  Accessible surface: 640.026  Positive charged surface: 273.241  Negative charged surface: 366.785  Volume: 335.125
  Hydrophobic surface: 424.347  Hydrophilic surface: 215.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.