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ASINEX-ZINC04600133

 MMsINC code: MMs00355097
Type: Ionized
Formula: C18H16NO5S-
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H17NO5S/c1-24-18(23)14-12-8-4-5-9-13(12)25-16(14)19-15(20)10-6-2-3-7-11(10)17(21)22/h2-3,6-7H,4-5,8-9H2,1H3,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -5.02027  SlogP: 2.02924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039382  Sterimol/B1: 2.11045  Sterimol/B2: 3.15795  Sterimol/B3: 4.17213
  Sterimol/B4: 8.58432  Sterimol/L: 16.3507 
 
 Surface and Volume Properties
  Accessible surface: 573.229  Positive charged surface: 354.497  Negative charged surface: 218.732  Volume: 315.5
  Hydrophobic surface: 455.526  Hydrophilic surface: 117.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00355096
ASINEX-ZINC04600133