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ASINEX-ZINC00631327

 MMsINC code: MMs00143565
Type: Neutral
Formula: C17H16N2O5S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C17H16N2O5S/c1-18-12-7-8-14(10-4-2-5-11(15(10)12)16(18)20)25(23,24)19-9-3-6-13(19)17(21)22/h2,4-5,7-8,13H,3,6,9H2,1H3,(H,21,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.39 g/mol  logS: -3.94304  SlogP: 1.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130756  Sterimol/B1: 3.12208  Sterimol/B2: 3.52277  Sterimol/B3: 5.07834
  Sterimol/B4: 6.67953  Sterimol/L: 13.8362 
 
 Surface and Volume Properties
  Accessible surface: 530.542  Positive charged surface: 332.603  Negative charged surface: 190.462  Volume: 303.875
  Hydrophobic surface: 363.556  Hydrophilic surface: 166.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00143566
ASINEX-ZINC00631327