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ASINEX-ZINC04498465

 MMsINC code: MMs00343546
Type: Ionized
Formula: C17H17N2O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C17H18N2O2S/c1-11-14-7-2-3-8-15(14)19-17(18-11)22-10-12-5-4-6-13(9-12)16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.31083  SlogP: 2.58596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591333  Sterimol/B1: 2.09495  Sterimol/B2: 3.38688  Sterimol/B3: 4.55949
  Sterimol/B4: 7.01636  Sterimol/L: 17.4361 
 
 Surface and Volume Properties
  Accessible surface: 567.21  Positive charged surface: 330.455  Negative charged surface: 236.754  Volume: 297.375
  Hydrophobic surface: 414.009  Hydrophilic surface: 153.201
 
 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:


MMs00343545
ASINEX-ZINC04498465