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CHEMDIV-ZINC06893560

 MMsINC code: MMs01055166
Type: Neutral
Formula: C10H16N2O4S
SMILES:   S(=O)(=O)(NC(CC)C)c1cc([nH]c1)C(OC)=O
InChI:   InChI=1/C10H16N2O4S/c1-4-7(2)12-17(14,15)8-5-9(11-6-8)10(13)16-3/h5-7,11-12H,4H2,1-3H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.314 g/mol  logS: -1.05692  SlogP: 0.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107888  Sterimol/B1: 2.56138  Sterimol/B2: 3.64298  Sterimol/B3: 3.79477
  Sterimol/B4: 6.73857  Sterimol/L: 14.2319 
 
 Surface and Volume Properties
  Accessible surface: 468.456  Positive charged surface: 307.166  Negative charged surface: 161.291  Volume: 231
  Hydrophobic surface: 266.957  Hydrophilic surface: 201.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.