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CHEMBRIDGE-ZINC00554252

 MMsINC code: MMs00632032
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1[nH]c2c(n1)cc(OCC)cc2
InChI:   InChI=1/C18H19N3O2S/c1-3-23-14-7-8-15-16(10-14)21-18(20-15)24-11-17(22)19-13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -6.27566  SlogP: 4.00082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100295  Sterimol/B1: 2.25772  Sterimol/B2: 2.4915  Sterimol/B3: 3.16226
  Sterimol/B4: 6.91615  Sterimol/L: 21.3519 
 
 Surface and Volume Properties
  Accessible surface: 633.738  Positive charged surface: 395.178  Negative charged surface: 238.56  Volume: 323.875
  Hydrophobic surface: 472.046  Hydrophilic surface: 161.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.