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ENAMINE-ZINC05213651

 MMsINC code: MMs01599517
Type: Neutral
Formula: C19H24N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCCC1)C1=Nc2c(cccc2)C(=O)N1CC
InChI:   InChI=1/C19H24N4O3S/c1-2-23-17(25)14-10-6-7-11-15(14)21-19(23)27-12-16(24)22-18(26)20-13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H2,20,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -5.33275  SlogP: 3.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218798  Sterimol/B1: 2.55804  Sterimol/B2: 2.72315  Sterimol/B3: 3.86199
  Sterimol/B4: 9.53581  Sterimol/L: 20.1 
 
 Surface and Volume Properties
  Accessible surface: 660.634  Positive charged surface: 450.865  Negative charged surface: 209.769  Volume: 363.375
  Hydrophobic surface: 487.665  Hydrophilic surface: 172.969
 
 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.