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ASINEX-ZINC00631327

 MMsINC code: MMs00143566
Type: Ionized
Formula: C17H15N2O5S-
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)/p-1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -4.20349  SlogP: 0.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13547  Sterimol/B1: 3.07901  Sterimol/B2: 3.29204  Sterimol/B3: 5.15814
  Sterimol/B4: 7.43626  Sterimol/L: 13.6171 
 
 Surface and Volume Properties
  Accessible surface: 514.672  Positive charged surface: 297.038  Negative charged surface: 211.669  Volume: 305.625
  Hydrophobic surface: 356.045  Hydrophilic surface: 158.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00143565
ASINEX-ZINC00631327