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ENAMINE-ZINC06581018

 MMsINC code: MMs01676825
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(=O)NCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H21N3O3S/c24-20(21-14-15-6-2-1-3-7-15)16-10-12-23(13-11-16)19-17-8-4-5-9-18(17)27(25,26)22-19/h1-9,16H,10-14H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.17057  SlogP: 2.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517242  Sterimol/B1: 3.16598  Sterimol/B2: 3.42933  Sterimol/B3: 4.40034
  Sterimol/B4: 7.01264  Sterimol/L: 17.865 
 
 Surface and Volume Properties
  Accessible surface: 636.563  Positive charged surface: 361.637  Negative charged surface: 274.926  Volume: 349.75
  Hydrophobic surface: 485.807  Hydrophilic surface: 150.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.