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CHEMBLOCK-ZINC02879561

 MMsINC code: MMs00534263
Type: Neutral
Formula: C15H18N2O7S
SMILES:   S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1ccc(N2CCCC2=O)cc1
InChI:   InChI=1/C15H18N2O7S/c18-13-2-1-9-17(13)10-3-5-11(6-4-10)25(23,24)16-12(15(21)22)7-8-14(19)20/h3-6,12,16H,1-2,7-9H2,(H,19,20)(H,21,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=31.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.382 g/mol  logS: -1.62686  SlogP: 0.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138491  Sterimol/B1: 3.08589  Sterimol/B2: 4.61193  Sterimol/B3: 5.58775
  Sterimol/B4: 6.7226  Sterimol/L: 14.6861 
 
 Surface and Volume Properties
  Accessible surface: 569.669  Positive charged surface: 331.922  Negative charged surface: 237.747  Volume: 308.75
  Hydrophobic surface: 276.039  Hydrophilic surface: 293.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs00534264
CHEMBLOCK-ZINC02879561