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MAYBRIDGE-ZINC01032575

 MMsINC code: MMs02149877
Type: Neutral
Formula: C17H13ClN2OS2
SMILES:   Clc1ccc(cc1C)C(=O)CSc1nc(ccn1)-c1sccc1
InChI:   InChI=1/C17H13ClN2OS2/c1-11-9-12(4-5-13(11)18)15(21)10-23-17-19-7-6-14(20-17)16-3-2-8-22-16/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=55.1618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.889 g/mol  logS: -6.92262  SlogP: 5.14192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00332857  Sterimol/B1: 2.3744  Sterimol/B2: 2.51189  Sterimol/B3: 2.72287
  Sterimol/B4: 5.96162  Sterimol/L: 20.0856 
 
 Surface and Volume Properties
  Accessible surface: 598.418  Positive charged surface: 279.476  Negative charged surface: 318.942  Volume: 319
  Hydrophobic surface: 499.396  Hydrophilic surface: 99.022
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.