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ENAMINE-ZINC03420935

 MMsINC code: MMs01431917
Type: Neutral
Formula: C21H26N4O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(nc1)N(CC(=O)Nc1cc2OCCOc2cc1)CC
InChI:   InChI=1/C21H26N4O6S/c1-2-24(15-21(26)23-16-3-5-18-19(13-16)31-12-11-30-18)20-6-4-17(14-22-20)32(27,28)25-7-9-29-10-8-25/h3-6,13-14H,2,7-12,15H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.527 g/mol  logS: -3.14369  SlogP: 1.3387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453055  Sterimol/B1: 2.45563  Sterimol/B2: 3.45864  Sterimol/B3: 4.61782
  Sterimol/B4: 9.20868  Sterimol/L: 21.6359 
 
 Surface and Volume Properties
  Accessible surface: 727.108  Positive charged surface: 534.28  Negative charged surface: 192.828  Volume: 412.375
  Hydrophobic surface: 563.802  Hydrophilic surface: 163.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.