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OTAVA-ZINC01286430

 MMsINC code: MMs02560080
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nncn1\N=C\c1ccccc1O
InChI:   InChI=1/C16H13ClN4OS/c17-14-7-5-12(6-8-14)10-23-16-20-18-11-21(16)19-9-13-3-1-2-4-15(13)22/h1-9,11,22H,10H2/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.826 g/mol  logS: -5.64791  SlogP: 4.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382508  Sterimol/B1: 3.59432  Sterimol/B2: 3.66332  Sterimol/B3: 4.05513
  Sterimol/B4: 6.77081  Sterimol/L: 18.1531 
 
 Surface and Volume Properties
  Accessible surface: 589.85  Positive charged surface: 297.519  Negative charged surface: 292.331  Volume: 306.75
  Hydrophobic surface: 455.763  Hydrophilic surface: 134.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.