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PUBCHEM-ZINC01020412

 MMsINC code: MMs02758827
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1cc(nc1NC(=O)C(C)C)-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C17H21N3O4S2/c1-12(2)16(21)19-17-18-15(11-25-17)13-3-5-14(6-4-13)26(22,23)20-7-9-24-10-8-20/h3-6,11-12H,7-10H2,1-2H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -4.06946  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329153  Sterimol/B1: 3.30867  Sterimol/B2: 4.58726  Sterimol/B3: 4.66392
  Sterimol/B4: 4.73457  Sterimol/L: 19.9106 
 
 Surface and Volume Properties
  Accessible surface: 628.989  Positive charged surface: 396.704  Negative charged surface: 232.285  Volume: 349
  Hydrophobic surface: 468.861  Hydrophilic surface: 160.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.