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ENAMINE-ZINC05268810

 MMsINC code: MMs01606237
Type: Tautomer
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2nc3n(c2)C=CC=C3)c(cc1)C
InChI:   InChI=1/C20H22N4O3S/c1-15-8-9-16(28(26,27)24-11-4-2-5-12-24)13-17(15)22-20(25)18-14-23-10-6-3-7-19(23)21-18/h3,6-10,13-14H,2,4-5,11-12H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -3.56681  SlogP: 3.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325792  Sterimol/B1: 2.14211  Sterimol/B2: 2.60041  Sterimol/B3: 5.03167
  Sterimol/B4: 9.34868  Sterimol/L: 18.7273 
 
 Surface and Volume Properties
  Accessible surface: 654.967  Positive charged surface: 392.792  Negative charged surface: 262.175  Volume: 362.75
  Hydrophobic surface: 541.258  Hydrophilic surface: 113.709
 
 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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Parent related molecule:


MMs01606236
ENAMINE-ZINC05268810