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IFLAB-ZINC05146738

 MMsINC code: MMs02072649
Type: Neutral
Formula: C18H21N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCC(C)C
InChI:   InChI=1/C18H21N3O2S/c1-12(2)9-19-17(22)8-14-11-24-18-20-16(10-21(14)18)13-4-6-15(23-3)7-5-13/h4-7,10-12H,8-9H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.6283  SlogP: 3.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423235  Sterimol/B1: 2.12404  Sterimol/B2: 2.95686  Sterimol/B3: 4.43575
  Sterimol/B4: 9.3639  Sterimol/L: 17.0565 
 
 Surface and Volume Properties
  Accessible surface: 629.386  Positive charged surface: 398.711  Negative charged surface: 230.675  Volume: 331.875
  Hydrophobic surface: 505.417  Hydrophilic surface: 123.969
 
 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.