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PUBCHEM-ZINC06548263

 MMsINC code: MMs03791387
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1cc2c(scc2CC(=O)N2CCCN(CC2)Cc2ccncc2)cc1
InChI:   InChI=1/C21H22ClN3OS/c22-18-2-3-20-19(13-18)17(15-27-20)12-21(26)25-9-1-8-24(10-11-25)14-16-4-6-23-7-5-16/h2-7,13,15H,1,8-12,14H2

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Potential Energy
Epot(MMFF94)=98.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -4.47947  SlogP: 4.49307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119302  Sterimol/B1: 2.46235  Sterimol/B2: 3.91905  Sterimol/B3: 4.89274
  Sterimol/B4: 7.92563  Sterimol/L: 17.0617 
 
 Surface and Volume Properties
  Accessible surface: 643.497  Positive charged surface: 393.264  Negative charged surface: 246.651  Volume: 370.625
  Hydrophobic surface: 600.703  Hydrophilic surface: 42.794
 
 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


MMs03791388
PUBCHEM-ZINC06548263