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CHEMDIV-ZINC02958631

 MMsINC code: MMs00898319
Type: Neutral
Formula: C17H14ClN5OS
SMILES:   Clc1cc(ccc1OCC)C=1Nn2c(SC=1)nnc2-c1cccnc1
InChI:   InChI=1/C17H14ClN5OS/c1-2-24-15-6-5-11(8-13(15)18)14-10-25-17-21-20-16(23(17)22-14)12-4-3-7-19-9-12/h3-10,22H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.852 g/mol  logS: -5.39637  SlogP: 4.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231114  Sterimol/B1: 2.75642  Sterimol/B2: 4.01793  Sterimol/B3: 4.36794
  Sterimol/B4: 7.61739  Sterimol/L: 17.0347 
 
 Surface and Volume Properties
  Accessible surface: 590.897  Positive charged surface: 311.662  Negative charged surface: 279.235  Volume: 324
  Hydrophobic surface: 485.07  Hydrophilic surface: 105.827
 
 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.