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PUBCHEM-ZINC05501796

 MMsINC code: MMs03289124
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1cccc1C(O)(CCCC)c1cc2[nH]c(nc2cc1)NC(OC)=O
InChI:   InChI=1/C18H21N3O3S/c1-3-4-9-18(23,15-6-5-10-25-15)12-7-8-13-14(11-12)20-16(19-13)21-17(22)24-2/h5-8,10-11,23H,3-4,9H2,1-2H3,(H2,19,20,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -5.59024  SlogP: 4.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726797  Sterimol/B1: 2.66077  Sterimol/B2: 2.92168  Sterimol/B3: 5.14604
  Sterimol/B4: 7.12484  Sterimol/L: 19.5884 
 
 Surface and Volume Properties
  Accessible surface: 624.55  Positive charged surface: 410.515  Negative charged surface: 214.034  Volume: 334.125
  Hydrophobic surface: 449.691  Hydrophilic surface: 174.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.