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PUBCHEM-ZINC05688802

 MMsINC code: MMs03349198
Type: Neutral
Formula: C24H31ClN2OS
SMILES:   Clc1cc2c(Sc3c(cccc3)C(CCCN(C)C)=C2OCCCN(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.044 g/mol  logS: -5.74345  SlogP: 5.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114224  Sterimol/B1: 2.65354  Sterimol/B2: 2.8911  Sterimol/B3: 4.84304
  Sterimol/B4: 12.7911  Sterimol/L: 17.0167 
 
 Surface and Volume Properties
  Accessible surface: 733.524  Positive charged surface: 508.761  Negative charged surface: 224.762  Volume: 432.125
  Hydrophobic surface: 697.955  Hydrophilic surface: 35.569
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03349199
PUBCHEM-ZINC05688802