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MAYBRIDGE-ZINC02143864

 MMsINC code: MMs02158331
Type: Neutral
Formula: C16H10ClN3OS
SMILES:   Clc1ccc(cc1)-c1noc(c1)-c1nc(SCC#C)ncc1
InChI:   InChI=1/C16H10ClN3OS/c1-2-9-22-16-18-8-7-13(19-16)15-10-14(20-21-15)11-3-5-12(17)6-4-11/h1,3-8,10H,9H2

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Potential Energy
Epot(MMFF94)=43.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.795 g/mol  logS: -6.96933  SlogP: 4.17731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00235656  Sterimol/B1: 2.30323  Sterimol/B2: 2.37459  Sterimol/B3: 2.37552
  Sterimol/B4: 7.7773  Sterimol/L: 19.1893 
 
 Surface and Volume Properties
  Accessible surface: 582.052  Positive charged surface: 248.874  Negative charged surface: 333.177  Volume: 292.75
  Hydrophobic surface: 458.944  Hydrophilic surface: 123.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.