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COMGENEX-ZINC06695835

 MMsINC code: MMs01187541
Type: Ionized
Formula: C18H22N3O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(C)C)C(C)(C)C
InChI:   InChI=1/C18H23N3O2S/c1-18(2,3)14-10-15(21(4)5)20-17(19-14)24-11-12-7-6-8-13(9-12)16(22)23/h6-10H,11H2,1-5H3,(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -5.066  SlogP: 2.7623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070589  Sterimol/B1: 2.50081  Sterimol/B2: 3.96301  Sterimol/B3: 5.34977
  Sterimol/B4: 7.82082  Sterimol/L: 16.5536 
 
 Surface and Volume Properties
  Accessible surface: 625.339  Positive charged surface: 403.414  Negative charged surface: 221.925  Volume: 342.25
  Hydrophobic surface: 433.466  Hydrophilic surface: 191.873
 
 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:


MMs01187540
COMGENEX-ZINC06695835