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COMGENEX-ZINC06695484

 MMsINC code: MMs01187112
Type: Ionized
Formula: C23H24N3O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N(Cc1ccccc1)C)C(C)C
InChI:   InChI=1/C23H25N3O2S/c1-16(2)20-13-21(26(3)14-17-7-5-4-6-8-17)25-23(24-20)29-15-18-9-11-19(12-10-18)22(27)28/h4-13,16H,14-15H2,1-3H3,(H,27,28)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -6.63213  SlogP: 4.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101852  Sterimol/B1: 2.37773  Sterimol/B2: 3.71776  Sterimol/B3: 4.51505
  Sterimol/B4: 11.374  Sterimol/L: 16.8734 
 
 Surface and Volume Properties
  Accessible surface: 703.589  Positive charged surface: 406.07  Negative charged surface: 297.519  Volume: 400.125
  Hydrophobic surface: 508.328  Hydrophilic surface: 195.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs01187111
COMGENEX-ZINC06695484