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CHEMDIV-ZINC06797744

 MMsINC code: MMs01026229
Type: Tautomer
Formula: C24H27ClN2S
SMILES:   Clc1cc(N2CCN(CC2)Cc2csc(C)c2-c2ccc(cc2)C)c(cc1)C
InChI:   InChI=1/C24H27ClN2S/c1-17-4-7-20(8-5-17)24-19(3)28-16-21(24)15-26-10-12-27(13-11-26)23-14-22(25)9-6-18(23)2/h4-9,14,16H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.013 g/mol  logS: -6.88912  SlogP: 6.58236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131846  Sterimol/B1: 2.05978  Sterimol/B2: 3.22817  Sterimol/B3: 5.93409
  Sterimol/B4: 10.154  Sterimol/L: 15.6855 
 
 Surface and Volume Properties
  Accessible surface: 668.042  Positive charged surface: 381.728  Negative charged surface: 286.314  Volume: 408.125
  Hydrophobic surface: 654.464  Hydrophilic surface: 13.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01026228
CHEMDIV-ZINC06797744