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OTAVA-ZINC00945106

 MMsINC code: MMs02557150
Type: Neutral
Formula: C18H15ClN4O4S
SMILES:   Clc1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)cc1
InChI:   InChI=1/C18H15ClN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)15-7-5-14(6-8-15)22-18(24)12-3-2-4-13(19)9-12/h2-11H,1H3,(H,22,24)(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.861 g/mol  logS: -5.32676  SlogP: 3.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466773  Sterimol/B1: 2.54988  Sterimol/B2: 2.93594  Sterimol/B3: 4.51605
  Sterimol/B4: 9.12988  Sterimol/L: 18.4194 
 
 Surface and Volume Properties
  Accessible surface: 647.229  Positive charged surface: 349.59  Negative charged surface: 297.64  Volume: 352
  Hydrophobic surface: 466.367  Hydrophilic surface: 180.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.