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ENAMINE-ZINC06507630

 MMsINC code: MMs01664503
Type: Neutral
Formula: C21H21N3O3S
SMILES:   s1c(nc(C)c1C(=O)NNC(=O)CCOc1ccccc1C)-c1ccccc1
InChI:   InChI=1/C21H21N3O3S/c1-14-8-6-7-11-17(14)27-13-12-18(25)23-24-20(26)19-15(2)22-21(28-19)16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H,23,25)(H,24,26)

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Potential Energy
Epot(MMFF94)=91.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.72421  SlogP: 3.65704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00353397  Sterimol/B1: 2.37602  Sterimol/B2: 2.51206  Sterimol/B3: 4.11683
  Sterimol/B4: 7.11758  Sterimol/L: 22.4777 
 
 Surface and Volume Properties
  Accessible surface: 710.277  Positive charged surface: 410.52  Negative charged surface: 299.757  Volume: 372
  Hydrophobic surface: 598.575  Hydrophilic surface: 111.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.