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ASINEX-ZINC00816447

 MMsINC code: MMs00178974
Type: Ionized
Formula: C18H19N2O5S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C18H20N2O5S/c1-4-20-13-8-9-14(11-6-5-7-12(15(11)13)17(20)21)26(24,25)19-16(10(2)3)18(22)23/h5-10,16,19H,4H2,1-3H3,(H,22,23)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.425 g/mol  logS: -4.63349  SlogP: 0.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114081  Sterimol/B1: 2.39461  Sterimol/B2: 3.92306  Sterimol/B3: 4.628
  Sterimol/B4: 8.19273  Sterimol/L: 15.2037 
 
 Surface and Volume Properties
  Accessible surface: 562.987  Positive charged surface: 312.056  Negative charged surface: 245.413  Volume: 331.75
  Hydrophobic surface: 352.787  Hydrophilic surface: 210.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00178973
ASINEX-ZINC00816447