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IFLAB-ZINC04358633

 MMsINC code: MMs02047191
Type: Neutral
Formula: C17H18N2O2S2
SMILES:   s1c(CCNS(=O)(=O)c2cc3c(cc2)cccc3)c(nc1C)C
InChI:   InChI=1/C17H18N2O2S2/c1-12-17(22-13(2)19-12)9-10-18-23(20,21)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,18H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.475 g/mol  logS: -4.25834  SlogP: 3.43411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101696  Sterimol/B1: 2.41602  Sterimol/B2: 4.8249  Sterimol/B3: 5.28907
  Sterimol/B4: 6.58786  Sterimol/L: 14.7017 
 
 Surface and Volume Properties
  Accessible surface: 590.325  Positive charged surface: 312.241  Negative charged surface: 269.05  Volume: 315
  Hydrophobic surface: 495.433  Hydrophilic surface: 94.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.