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MAYBRIDGE-ZINC02572953

 MMsINC code: MMs02159798
Type: Neutral
Formula: C14H13ClN2OS2
SMILES:   Clc1ccc(cc1)C(=O)\C=C\S/C(/SCCC)=N/C#N
InChI:   InChI=1/C14H13ClN2OS2/c1-2-8-19-14(17-10-16)20-9-7-13(18)11-3-5-12(15)6-4-11/h3-7,9H,2,8H2,1H3/b9-7+,17-14-

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Potential Energy
Epot(MMFF94)=49.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.856 g/mol  logS: -6.18076  SlogP: 4.74988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00733803  Sterimol/B1: 2.41801  Sterimol/B2: 2.46489  Sterimol/B3: 2.51474
  Sterimol/B4: 8.45506  Sterimol/L: 18.7244 
 
 Surface and Volume Properties
  Accessible surface: 584.6  Positive charged surface: 268.039  Negative charged surface: 316.561  Volume: 291.125
  Hydrophobic surface: 377.164  Hydrophilic surface: 207.436
 
 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.