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CHEMBRIDGE-ZINC01196376

 MMsINC code: MMs00685677
Type: Neutral
Formula: C22H21ClN2OS
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H21ClN2OS/c23-20-18-10-4-5-11-19(18)27-21(20)22(26)25-15-13-24(14-16-25)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2/b9-6+

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Potential Energy
Epot(MMFF94)=101.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.942 g/mol  logS: -6.13311  SlogP: 5.0259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438323  Sterimol/B1: 3.06225  Sterimol/B2: 4.10934  Sterimol/B3: 4.24038
  Sterimol/B4: 4.93126  Sterimol/L: 21.0835 
 
 Surface and Volume Properties
  Accessible surface: 660.942  Positive charged surface: 372.68  Negative charged surface: 283.309  Volume: 374.5
  Hydrophobic surface: 619.821  Hydrophilic surface: 41.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00685678
CHEMBRIDGE-ZINC01196376