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PUBCHEM-ZINC00963523

 MMsINC code: MMs02745471
Type: Neutral
Formula: C17H21N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1ccccc1)C(OCC)=O
InChI:   InChI=1/C17H21N3O3S/c1-3-10-20(17(22)18-13-8-6-5-7-9-13)11-15-19-14(12-24-15)16(21)23-4-2/h5-9,12H,3-4,10-11H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.18239  SlogP: 4.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531203  Sterimol/B1: 2.8093  Sterimol/B2: 3.25516  Sterimol/B3: 3.93675
  Sterimol/B4: 10.3016  Sterimol/L: 15.3406 
 
 Surface and Volume Properties
  Accessible surface: 629.29  Positive charged surface: 385.055  Negative charged surface: 244.235  Volume: 329.625
  Hydrophobic surface: 503.919  Hydrophilic surface: 125.371
 
 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.