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COMGENEX-ZINC06695486

 MMsINC code: MMs01187116
Type: Ionized
Formula: C19H24N3O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N(CCC)C)C(C)C
InChI:   InChI=1/C19H25N3O2S/c1-5-10-22(4)17-11-16(13(2)3)20-19(21-17)25-12-14-6-8-15(9-7-14)18(23)24/h6-9,11,13H,5,10,12H2,1-4H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -5.39321  SlogP: 3.3684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511404  Sterimol/B1: 3.11868  Sterimol/B2: 3.12205  Sterimol/B3: 3.9602
  Sterimol/B4: 8.27628  Sterimol/L: 18.9994 
 
 Surface and Volume Properties
  Accessible surface: 656.694  Positive charged surface: 414.064  Negative charged surface: 242.63  Volume: 357.75
  Hydrophobic surface: 439.389  Hydrophilic surface: 217.305
 
 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:


MMs01187115
COMGENEX-ZINC06695486