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ENAMINE-ZINC02627923

 MMsINC code: MMs01260163
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)NC(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C18H21N3O4S/c1-11(16(22)21-18(24)20-13-5-3-2-4-6-13)25-17(23)12-7-8-14-15(9-12)26-10-19-14/h7-11,13H,2-6H2,1H3,(H2,20,21,22,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.65117  SlogP: 3.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292661  Sterimol/B1: 2.07469  Sterimol/B2: 2.77689  Sterimol/B3: 4.27846
  Sterimol/B4: 6.85517  Sterimol/L: 21.5509 
 
 Surface and Volume Properties
  Accessible surface: 653.381  Positive charged surface: 418.379  Negative charged surface: 235.002  Volume: 339.125
  Hydrophobic surface: 456.167  Hydrophilic surface: 197.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.