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NANOSIN-ZINC01517299

 MMsINC code: MMs02198923
Type: Neutral
Formula: C17H21NO2S2
SMILES:   S(C)c1ccccc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H21NO2S2/c1-17(2,3)13-9-11-14(12-10-13)22(19,20)18-15-7-5-6-8-16(15)21-4/h5-12,18H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.492 g/mol  logS: -6.0877  SlogP: 4.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225084  Sterimol/B1: 4.06342  Sterimol/B2: 4.89602  Sterimol/B3: 5.13762
  Sterimol/B4: 5.37445  Sterimol/L: 13.919 
 
 Surface and Volume Properties
  Accessible surface: 557.969  Positive charged surface: 304.783  Negative charged surface: 253.187  Volume: 317.375
  Hydrophobic surface: 401.229  Hydrophilic surface: 156.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.