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ASINEX-ZINC04952602

MMsINC code: MMs00411891

Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C13H18N2O3S/c1-11(16)14-12-6-5-7-13(10-12)19(17,18)15-8-3-2-4-9-15/h5-7,10H,2-4,8-9H2,1H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -2.26204  SlogP: 1.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578229  Sterimol/B1: 2.8453  Sterimol/B2: 3.14533  Sterimol/B3: 4.31499
  Sterimol/B4: 6.48568  Sterimol/L: 15.4913 
 
 Surface and Volume Properties
  Accessible surface: 496.545  Positive charged surface: 318.416  Negative charged surface: 178.129  Volume: 258.5
  Hydrophobic surface: 393.025  Hydrophilic surface: 103.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.