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ENAMINE-ZINC03474799

 MMsINC code: MMs01463031
Type: Neutral
Formula: C22H20N4O3S
SMILES:   S(CC(=O)N1NC/2=C(CCC\C\2=C/c2occc2)C1c1occc1)c1ncccn1
InChI:   InChI=1/C22H20N4O3S/c27-19(14-30-22-23-9-4-10-24-22)26-21(18-8-3-12-29-18)17-7-1-5-15(20(17)25-26)13-16-6-2-11-28-16/h2-4,6,8-13,21,25H,1,5,7,14H2/b15-13+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -6.3868  SlogP: 4.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599136  Sterimol/B1: 2.53387  Sterimol/B2: 4.05634  Sterimol/B3: 4.12677
  Sterimol/B4: 12.8776  Sterimol/L: 17.6454 
 
 Surface and Volume Properties
  Accessible surface: 700.586  Positive charged surface: 427.025  Negative charged surface: 273.56  Volume: 386.875
  Hydrophobic surface: 591.274  Hydrophilic surface: 109.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.