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PUBCHEM-ZINC00612602

MMsINC code: MMs02713188

Type: Neutral
Formula: C18H18N2O2S
SMILES:   S=C(NC(=O)c1ccccc1)NCC1OCCc2c1cccc2
InChI:   InChI=1/C18H18N2O2S/c21-17(14-7-2-1-3-8-14)20-18(23)19-12-16-15-9-5-4-6-13(15)10-11-22-16/h1-9,16H,10-12H2,(H2,19,20,21,23)/t16-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.08891  SlogP: 2.70037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210416  Sterimol/B1: 2.67634  Sterimol/B2: 3.51015  Sterimol/B3: 4.24465
  Sterimol/B4: 5.32576  Sterimol/L: 18.455 
 
 Surface and Volume Properties
  Accessible surface: 577.336  Positive charged surface: 334.927  Negative charged surface: 242.409  Volume: 309.375
  Hydrophobic surface: 462.166  Hydrophilic surface: 115.17
 
 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.