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NCID-ZINC01565800

 MMsINC code: MMs02227277
Type: Neutral
Formula: C21H23N5O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Nc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C21H23N5O5S/c1-13-11-14(2)23-20(22-13)26-32(28,29)17-8-5-15(6-9-17)24-21(27)25-18-12-16(30-3)7-10-19(18)31-4/h5-12H,1-4H3,(H,22,23,26)(H2,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.511 g/mol  logS: -5.14603  SlogP: 3.55544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434284  Sterimol/B1: 2.20029  Sterimol/B2: 4.50692  Sterimol/B3: 6.18505
  Sterimol/B4: 7.52242  Sterimol/L: 20.5371 
 
 Surface and Volume Properties
  Accessible surface: 727.175  Positive charged surface: 485.935  Negative charged surface: 241.239  Volume: 404
  Hydrophobic surface: 545.065  Hydrophilic surface: 182.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.