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ENAMINE-ZINC03496763

 MMsINC code: MMs01474197
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)c1ccccc1NCCCC
InChI:   InChI=1/C18H21N3O4S/c1-2-3-9-20-14-7-5-4-6-12(14)18(24)25-11-15(22)21-17-13(16(19)23)8-10-26-17/h4-8,10,20H,2-3,9,11H2,1H3,(H2,19,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=76.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.82083  SlogP: 2.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697897  Sterimol/B1: 1.969  Sterimol/B2: 2.50711  Sterimol/B3: 2.65869
  Sterimol/B4: 10.1698  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 666.803  Positive charged surface: 412.936  Negative charged surface: 253.867  Volume: 346.875
  Hydrophobic surface: 468.868  Hydrophilic surface: 197.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.