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ENAMINE-ZINC03226964

 MMsINC code: MMs01316706
Type: Ionized
Formula: C23H24ClN4OS2+
SMILES:   Clc1cc2nc(sc2cc1)Sc1nc2c(cccc2)c(c1)C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C23H23ClN4OS2/c1-3-28(4-2)12-11-25-22(29)17-14-21(26-18-8-6-5-7-16(17)18)31-23-27-19-13-15(24)9-10-20(19)30-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.057 g/mol  logS: -7.82513  SlogP: 4.3036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787394  Sterimol/B1: 3.85698  Sterimol/B2: 5.72492  Sterimol/B3: 5.8714
  Sterimol/B4: 6.68539  Sterimol/L: 19.548 
 
 Surface and Volume Properties
  Accessible surface: 774.587  Positive charged surface: 421.553  Negative charged surface: 348.119  Volume: 435.125
  Hydrophobic surface: 644.665  Hydrophilic surface: 129.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01316705
ENAMINE-ZINC03226964