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ENAMINE-ZINC04835304

 MMsINC code: MMs01555431
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   S(CC(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1)c1ncccc1
InChI:   InChI=1/C18H21N3O3S2/c1-15-5-7-16(8-6-15)26(23,24)21-12-10-20(11-13-21)18(22)14-25-17-4-2-3-9-19-17/h2-9H,10-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -3.85664  SlogP: 2.01522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06213  Sterimol/B1: 2.49967  Sterimol/B2: 2.52135  Sterimol/B3: 5.76388
  Sterimol/B4: 7.51198  Sterimol/L: 19.634 
 
 Surface and Volume Properties
  Accessible surface: 649.148  Positive charged surface: 396.644  Negative charged surface: 252.504  Volume: 356
  Hydrophobic surface: 518.009  Hydrophilic surface: 131.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.