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ENAMINE-ZINC05017369

 MMsINC code: MMs01575172
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3C)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C21H23N3O2S/c1-14-8-6-7-11-24(14)17(25)12-23-13-22-20-19(21(23)26)18(15(2)27-20)16-9-4-3-5-10-16/h3-5,9-10,13-14H,6-8,11-12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=85.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.83446  SlogP: 4.24012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976683  Sterimol/B1: 4.03312  Sterimol/B2: 4.03426  Sterimol/B3: 4.62376
  Sterimol/B4: 7.35934  Sterimol/L: 16.5279 
 
 Surface and Volume Properties
  Accessible surface: 634.732  Positive charged surface: 411.552  Negative charged surface: 223.181  Volume: 361.5
  Hydrophobic surface: 545.138  Hydrophilic surface: 89.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.