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PUBCHEM-ZINC03665681

 MMsINC code: MMs03037102
Type: Ionized
Formula: C21H29ClN3O2S+
SMILES:   Clc1cc(OC)c(NC(=S)N(Cc2occc2)CC[NH+]2CCCCC2)cc1C
InChI:   InChI=1/C21H28ClN3O2S/c1-16-13-19(20(26-2)14-18(16)22)23-21(28)25(15-17-7-6-12-27-17)11-10-24-8-4-3-5-9-24/h6-7,12-14H,3-5,8-11,15H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.001 g/mol  logS: -5.86804  SlogP: 3.78422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145558  Sterimol/B1: 2.1134  Sterimol/B2: 3.92238  Sterimol/B3: 7.92133
  Sterimol/B4: 8.80028  Sterimol/L: 18.7109 
 
 Surface and Volume Properties
  Accessible surface: 723.773  Positive charged surface: 475.846  Negative charged surface: 247.927  Volume: 413.125
  Hydrophobic surface: 639.532  Hydrophilic surface: 84.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03037101
PUBCHEM-ZINC03665681