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ENAMINE-ZINC05637304

 MMsINC code: MMs01630128
Type: Neutral
Formula: C17H21N3O3S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2cc(OC)ccc2)ccc1C
InChI:   InChI=1/C17H21N3O3S2/c1-12-8-9-14(11-16(12)25(21,22)20(2)3)19-17(24)18-13-6-5-7-15(10-13)23-4/h5-11H,1-4H3,(H2,18,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.505 g/mol  logS: -4.5931  SlogP: 3.06282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369509  Sterimol/B1: 2.53728  Sterimol/B2: 2.68255  Sterimol/B3: 4.34474
  Sterimol/B4: 6.12778  Sterimol/L: 20.0122 
 
 Surface and Volume Properties
  Accessible surface: 614.745  Positive charged surface: 403.147  Negative charged surface: 211.597  Volume: 340.75
  Hydrophobic surface: 467.567  Hydrophilic surface: 147.178
 
 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.