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PUBCHEM-ZINC06934033

 MMsINC code: MMs03907171
Type: Ionized
Formula: C17H20NO3S-
SMILES:   s1cc(nc1CC(=O)[O-])-c1cc(C(CC)C)c(OCC)cc1
InChI:   InChI=1/C17H21NO3S/c1-4-11(3)13-8-12(6-7-15(13)21-5-2)14-10-22-16(18-14)9-17(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,19,20)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.85655  SlogP: 3.01467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995953  Sterimol/B1: 2.20047  Sterimol/B2: 2.83007  Sterimol/B3: 6.12781
  Sterimol/B4: 7.46665  Sterimol/L: 15.8966 
 
 Surface and Volume Properties
  Accessible surface: 585.027  Positive charged surface: 344.316  Negative charged surface: 240.711  Volume: 310.875
  Hydrophobic surface: 429.612  Hydrophilic surface: 155.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03907170
PUBCHEM-ZINC06934033