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PUBCHEM-ZINC05688802

 MMsINC code: MMs03349199
Type: Ionized
Formula: C24H33ClN2OS+2
SMILES:   Clc1cc2c(Sc3c(cccc3)C(CCC[NH+](C)C)=C2OCCC[NH+](C)C)cc1
InChI:   InChI=1/C24H31ClN2OS/c1-26(2)14-7-10-20-19-9-5-6-11-22(19)29-23-13-12-18(25)17-21(23)24(20)28-16-8-15-27(3)4/h5-6,9,11-13,17H,7-8,10,14-16H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.06 g/mol  logS: -5.69467  SlogP: 3.1488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126091  Sterimol/B1: 2.70526  Sterimol/B2: 3.66579  Sterimol/B3: 5.28686
  Sterimol/B4: 12.2522  Sterimol/L: 16.4347 
 
 Surface and Volume Properties
  Accessible surface: 755.552  Positive charged surface: 544.506  Negative charged surface: 211.046  Volume: 443.5
  Hydrophobic surface: 609.12  Hydrophilic surface: 146.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03349198
PUBCHEM-ZINC05688802