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NANOSIN-ZINC01510822

 MMsINC code: MMs02196743
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C17H21N3O3S/c1-4-20(5-2)24(22,23)15-11-9-14(10-12-15)17(21)19-16-8-6-7-13(3)18-16/h6-12H,4-5H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.28936  SlogP: 2.67282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464755  Sterimol/B1: 2.33636  Sterimol/B2: 2.50077  Sterimol/B3: 5.4315
  Sterimol/B4: 6.13441  Sterimol/L: 17.8978 
 
 Surface and Volume Properties
  Accessible surface: 590.765  Positive charged surface: 352.376  Negative charged surface: 238.389  Volume: 327
  Hydrophobic surface: 446.293  Hydrophilic surface: 144.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.