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ASINEX-ZINC00833107

 MMsINC code: MMs00186083
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCC1OCCC1
InChI:   InChI=1/C19H20N2O3S/c22-18(14-6-2-1-3-7-14)21-17(12-16-9-5-11-25-16)19(23)20-13-15-8-4-10-24-15/h1-3,5-7,9,11-12,15H,4,8,10,13H2,(H,20,23)(H,21,22)/b17-12+/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.54454  SlogP: 2.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622314  Sterimol/B1: 3.43208  Sterimol/B2: 4.23037  Sterimol/B3: 4.23814
  Sterimol/B4: 8.00223  Sterimol/L: 16.0219 
 
 Surface and Volume Properties
  Accessible surface: 623.311  Positive charged surface: 379.038  Negative charged surface: 244.273  Volume: 335.125
  Hydrophobic surface: 554.662  Hydrophilic surface: 68.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.