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OTAVA-ZINC00612645

 MMsINC code: MMs02555441
Type: Ionized
Formula: C12H16NO4S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc(ccc1)C
InChI:   InChI=1/C12H17NO4S/c1-8(2)11(12(14)15)13-18(16,17)10-6-4-5-9(3)7-10/h4-8,11,13H,1-3H3,(H,14,15)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -2.68382  SlogP: 0.04782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271999  Sterimol/B1: 2.61148  Sterimol/B2: 2.63783  Sterimol/B3: 5.44994
  Sterimol/B4: 6.93654  Sterimol/L: 11.244 
 
 Surface and Volume Properties
  Accessible surface: 461.177  Positive charged surface: 239.851  Negative charged surface: 221.326  Volume: 246
  Hydrophobic surface: 289.05  Hydrophilic surface: 172.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02555440
OTAVA-ZINC00612645