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OTAVA-ZINC05236462

 MMsINC code: MMs02590250
Type: Neutral
Formula: C16H13ClN4OS
SMILES:   Clc1ccccc1CSc1nncn1\N=C\c1cc(O)ccc1
InChI:   InChI=1/C16H13ClN4OS/c17-15-7-2-1-5-13(15)10-23-16-20-18-11-21(16)19-9-12-4-3-6-14(22)8-12/h1-9,11,22H,10H2/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8986 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: 0.038896  Sterimol/B1: 2.42074  Sterimol/B2: 3.54719  Sterimol/B3: 5.94549
  Sterimol/B4: 7.15078  Sterimol/L: 17.6798 
 
 Surface and Volume Properties
  Accessible surface: 591.044  Positive charged surface: 302.41  Negative charged surface: 288.634  Volume: 305.5
  Hydrophobic surface: 435.389  Hydrophilic surface: 155.655
 
 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.