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NIH-ZINC04167160

 MMsINC code: MMs02533054
Type: Neutral
Formula: C20H25N3O6S2
SMILES:   s1cc(nc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)CC(OCC)=O
InChI:   InChI=1/C20H25N3O6S2/c1-2-29-19(25)13-16-14-30-20(21-16)22-18(24)8-5-15-3-6-17(7-4-15)31(26,27)23-9-11-28-12-10-23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.567 g/mol  logS: -3.898  SlogP: 1.84084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232019  Sterimol/B1: 2.54118  Sterimol/B2: 3.74261  Sterimol/B3: 4.06331
  Sterimol/B4: 7.20752  Sterimol/L: 24.5439 
 
 Surface and Volume Properties
  Accessible surface: 763.593  Positive charged surface: 507.045  Negative charged surface: 256.548  Volume: 409.125
  Hydrophobic surface: 568.057  Hydrophilic surface: 195.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.