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PUBCHEM-ZINC00702037

 MMsINC code: MMs02730978
Type: Neutral
Formula: C20H23ClN2O2S
SMILES:   Clc1cc2c(Sc3c(CC2N2CC[N+]([O-])(CC2)CCO)cccc3)cc1
InChI:   InChI=1/C20H23ClN2O2S/c21-16-5-6-20-17(14-16)18(13-15-3-1-2-4-19(15)26-20)22-7-9-23(25,10-8-22)11-12-24/h1-6,14,18,24H,7-13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.935 g/mol  logS: -5.19723  SlogP: 3.80637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887444  Sterimol/B1: 2.4363  Sterimol/B2: 3.47964  Sterimol/B3: 4.39625
  Sterimol/B4: 10.419  Sterimol/L: 15.4431 
 
 Surface and Volume Properties
  Accessible surface: 603.984  Positive charged surface: 355.939  Negative charged surface: 248.046  Volume: 357.875
  Hydrophobic surface: 513.625  Hydrophilic surface: 90.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02730979
PUBCHEM-ZINC00702037