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CHEMDIV-ZINC00001135

 MMsINC code: MMs00829152
Type: Tautomer
Formula: C19H23ClN2S
SMILES:   Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(CC)CC
InChI:   InChI=1/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.926 g/mol  logS: -5.22857  SlogP: 5.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801034  Sterimol/B1: 2.30757  Sterimol/B2: 4.63364  Sterimol/B3: 5.09038
  Sterimol/B4: 8.5005  Sterimol/L: 13.7466 
 
 Surface and Volume Properties
  Accessible surface: 599.304  Positive charged surface: 341.448  Negative charged surface: 257.855  Volume: 341.125
  Hydrophobic surface: 513.61  Hydrophilic surface: 85.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00829151
CHEMDIV-ZINC00001135