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CHEMDIV-ZINC04115514

 MMsINC code: MMs00927543
Type: Ionized
Formula: C20H23ClN3O2S+
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C20H22ClN3O2S/c21-16-3-1-15(2-4-16)14-24-17-5-12-27-19(17)13-18(24)20(25)22-6-7-23-8-10-26-11-9-23/h1-5,12-13H,6-11,14H2,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.942 g/mol  logS: -4.15756  SlogP: 2.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811799  Sterimol/B1: 3.06595  Sterimol/B2: 4.36943  Sterimol/B3: 5.59346
  Sterimol/B4: 7.20545  Sterimol/L: 16.8232 
 
 Surface and Volume Properties
  Accessible surface: 663.42  Positive charged surface: 391.29  Negative charged surface: 272.13  Volume: 376.625
  Hydrophobic surface: 578.681  Hydrophilic surface: 84.739
 
 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:


MMs00927542
CHEMDIV-ZINC04115514