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ASINEX-ZINC00816444

 MMsINC code: MMs00178967
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)C
InChI:   InChI=1/C17H18N2O5S/c1-9(2)15(17(21)22)18-25(23,24)13-8-7-12-14-10(13)5-4-6-11(14)16(20)19(12)3/h4-9,15,18H,1-3H3,(H,21,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.04583  SlogP: 1.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160351  Sterimol/B1: 2.36824  Sterimol/B2: 3.97246  Sterimol/B3: 5.70766
  Sterimol/B4: 6.41342  Sterimol/L: 13.6032 
 
 Surface and Volume Properties
  Accessible surface: 530.665  Positive charged surface: 313.267  Negative charged surface: 212.43  Volume: 314.625
  Hydrophobic surface: 315.252  Hydrophilic surface: 215.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00178968
ASINEX-ZINC00816444