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COMGENEX-ZINC04805083

 MMsINC code: MMs01163129
Type: Neutral
Formula: C21H24Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)CNC1CCCCC1
InChI:   InChI=1/C21H24Cl2N2OS/c22-14-6-7-16(18(23)12-14)21-17-9-11-27-19(17)8-10-25(21)20(26)13-24-15-4-2-1-3-5-15/h6-7,9,11-12,15,21,24H,1-5,8,10,13H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.408 g/mol  logS: -5.89012  SlogP: 5.54677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837709  Sterimol/B1: 2.94927  Sterimol/B2: 4.72351  Sterimol/B3: 5.13393
  Sterimol/B4: 7.88573  Sterimol/L: 16.5028 
 
 Surface and Volume Properties
  Accessible surface: 656.936  Positive charged surface: 367.686  Negative charged surface: 289.251  Volume: 383.125
  Hydrophobic surface: 626.683  Hydrophilic surface: 30.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01163130
COMGENEX-ZINC04805083