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CHEMBRIDGE-ZINC01157271

 MMsINC code: MMs00674682
Type: Neutral
Formula: C15H21N3O3S
SMILES:   S=C(Nc1cc(OC)ccc1)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H21N3O3S/c1-3-21-15(19)18-9-7-17(8-10-18)14(22)16-12-5-4-6-13(11-12)20-2/h4-6,11H,3,7-10H2,1-2H3,(H,16,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.417 g/mol  logS: -3.44561  SlogP: 2.1661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780874  Sterimol/B1: 1.9872  Sterimol/B2: 3.51599  Sterimol/B3: 4.36613
  Sterimol/B4: 9.67291  Sterimol/L: 15.9608 
 
 Surface and Volume Properties
  Accessible surface: 588.756  Positive charged surface: 416.781  Negative charged surface: 171.975  Volume: 306.125
  Hydrophobic surface: 437.443  Hydrophilic surface: 151.313
 
 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.