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ASINEX-ZINC02296207

 MMsINC code: MMs00268104
Type: Neutral
Formula: C13H11NO3S
SMILES:   S(Cc1cc2cc(oc2cc1)C(O)=O)CCC#N
InChI:   InChI=1/C13H11NO3S/c14-4-1-5-18-8-9-2-3-11-10(6-9)7-12(17-11)13(15)16/h2-3,6-7H,1,5,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -4.17726  SlogP: 3.54428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364563  Sterimol/B1: 2.6264  Sterimol/B2: 3.07473  Sterimol/B3: 3.41963
  Sterimol/B4: 5.66333  Sterimol/L: 18.3312 
 
 Surface and Volume Properties
  Accessible surface: 497.873  Positive charged surface: 286.839  Negative charged surface: 205.223  Volume: 234.625
  Hydrophobic surface: 267.962  Hydrophilic surface: 229.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00268105
ASINEX-ZINC02296207