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CHEMBRIDGE-ZINC02836685

 MMsINC code: MMs00722998
Type: Neutral
Formula: C18H27N3O2S
SMILES:   S=C(Nc1ccc(cc1)CCCC)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C18H27N3O2S/c1-3-5-6-15-7-9-16(10-8-15)19-17(24)20-11-13-21(14-12-20)18(22)23-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -5.41481  SlogP: 3.50007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267959  Sterimol/B1: 2.52539  Sterimol/B2: 2.86169  Sterimol/B3: 4.57084
  Sterimol/B4: 6.36067  Sterimol/L: 22.0532 
 
 Surface and Volume Properties
  Accessible surface: 658.223  Positive charged surface: 477.669  Negative charged surface: 180.554  Volume: 353.25
  Hydrophobic surface: 518.748  Hydrophilic surface: 139.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.