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PUBCHEM-ZINC00525355

 MMsINC code: MMs02699754
Type: Neutral
Formula: C19H20N2O2S
SMILES:   S=C(NC(=O)c1ccc(cc1)-c1ccccc1)NCC1OCCC1
InChI:   InChI=1/C19H20N2O2S/c22-18(21-19(24)20-13-17-7-4-12-23-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H2,20,21,22,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -6.1159  SlogP: 3.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115216  Sterimol/B1: 2.9993  Sterimol/B2: 3.23733  Sterimol/B3: 3.42739
  Sterimol/B4: 6.39089  Sterimol/L: 20.7817 
 
 Surface and Volume Properties
  Accessible surface: 616.164  Positive charged surface: 351.844  Negative charged surface: 253.25  Volume: 327.75
  Hydrophobic surface: 494.613  Hydrophilic surface: 121.551
 
 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.