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ENAMINE-ZINC03554400

 MMsINC code: MMs01505601
Type: Neutral
Formula: C17H15ClN4O4S
SMILES:   Clc1ccccc1C(=O)NNC(=O)C(NC1=NS(=O)(=O)c2c1cccc2)C
InChI:   InChI=1/C17H15ClN4O4S/c1-10(16(23)20-21-17(24)11-6-2-4-8-13(11)18)19-15-12-7-3-5-9-14(12)27(25,26)22-15/h2-10H,1H3,(H,19,22)(H,20,23)(H,21,24)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5012 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: 0.0233674  Sterimol/B1: 2.37581  Sterimol/B2: 2.58947  Sterimol/B3: 5.70389
  Sterimol/B4: 6.84862  Sterimol/L: 19.2939 
 
 Surface and Volume Properties
  Accessible surface: 635.361  Positive charged surface: 281.045  Negative charged surface: 354.315  Volume: 336.375
  Hydrophobic surface: 430.367  Hydrophilic surface: 204.994
 
 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.