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ENAMINE-ZINC02291350

 MMsINC code: MMs01249456
Type: Neutral
Formula: C20H22N6O4S
SMILES:   S(=O)(=O)(NC(Nc1nc(c2cc(OCC)ccc2n1)C)=N)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H22N6O4S/c1-4-30-15-7-10-18-17(11-15)12(2)22-20(24-18)25-19(21)26-31(28,29)16-8-5-14(6-9-16)23-13(3)27/h5-11H,4H2,1-3H3,(H,23,27)(H3,21,22,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.5 g/mol  logS: -5.92761  SlogP: 2.62049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720367  Sterimol/B1: 3.36223  Sterimol/B2: 4.34436  Sterimol/B3: 4.84587
  Sterimol/B4: 9.01584  Sterimol/L: 17.7748 
 
 Surface and Volume Properties
  Accessible surface: 729.236  Positive charged surface: 437.214  Negative charged surface: 286.325  Volume: 388.25
  Hydrophobic surface: 486.907  Hydrophilic surface: 242.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.