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PUBCHEM-ZINC06756682

MMsINC code: MMs03852505

Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1cccc1C(=O)NC(C(=O)Nc1ccc(N2CCOCC2)cc1)CO
InChI:   InChI=1/C18H21N3O4S/c22-12-15(20-18(24)16-2-1-11-26-16)17(23)19-13-3-5-14(6-4-13)21-7-9-25-10-8-21/h1-6,11,15,22H,7-10,12H2,(H,19,23)(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=152.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.35046  SlogP: 1.3141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031782  Sterimol/B1: 2.96682  Sterimol/B2: 3.1953  Sterimol/B3: 3.38026
  Sterimol/B4: 6.53978  Sterimol/L: 19.8916 
 
 Surface and Volume Properties
  Accessible surface: 638.019  Positive charged surface: 407.19  Negative charged surface: 230.829  Volume: 339.75
  Hydrophobic surface: 495.552  Hydrophilic surface: 142.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.