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IFLAB-ZINC04104253

 MMsINC code: MMs02016105
Type: Neutral
Formula: C14H18N2O3S2
SMILES:   s1cc(nc1C)CCNS(=O)(=O)c1cc(C)c(OC)cc1
InChI:   InChI=1/C14H18N2O3S2/c1-10-8-13(4-5-14(10)19-3)21(17,18)15-7-6-12-9-20-11(2)16-12/h4-5,8-9,15H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.441 g/mol  logS: -2.27792  SlogP: 2.28951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09984  Sterimol/B1: 2.25325  Sterimol/B2: 5.09109  Sterimol/B3: 5.86387
  Sterimol/B4: 5.89115  Sterimol/L: 14.8981 
 
 Surface and Volume Properties
  Accessible surface: 579.206  Positive charged surface: 352.132  Negative charged surface: 227.074  Volume: 293.375
  Hydrophobic surface: 486.307  Hydrophilic surface: 92.899
 
 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.