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ASINEX-ZINC02299527

 MMsINC code: MMs00268229
Type: Neutral
Formula: C17H18N2O3S
SMILES:   S(CC=C)C=1NC(=O)CC(C=1C#N)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C17H18N2O3S/c1-3-7-23-17-13(10-18)12(9-16(21)19-17)11-5-6-14(20)15(8-11)22-4-2/h3,5-6,8,12,20H,1,4,7,9H2,2H3,(H,19,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -4.01584  SlogP: 3.04878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987908  Sterimol/B1: 3.83252  Sterimol/B2: 3.88548  Sterimol/B3: 5.56449
  Sterimol/B4: 5.72487  Sterimol/L: 17.8665 
 
 Surface and Volume Properties
  Accessible surface: 588.684  Positive charged surface: 342.212  Negative charged surface: 246.472  Volume: 308.625
  Hydrophobic surface: 312.384  Hydrophilic surface: 276.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.