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IFLAB-ZINC04315017

 MMsINC code: MMs02039127
Type: Neutral
Formula: C16H17N3O2S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H17N3O2S2/c20-23(21,15-6-3-11-22-15)19-9-7-12(8-10-19)16-17-13-4-1-2-5-14(13)18-16/h1-6,11-12H,7-10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -3.77128  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099019  Sterimol/B1: 3.62895  Sterimol/B2: 3.9082  Sterimol/B3: 4.21337
  Sterimol/B4: 6.24902  Sterimol/L: 14.9864 
 
 Surface and Volume Properties
  Accessible surface: 556.524  Positive charged surface: 300.333  Negative charged surface: 256.192  Volume: 306.625
  Hydrophobic surface: 459.019  Hydrophilic surface: 97.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.