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CHEMDIV-ZINC05005074

 MMsINC code: MMs00977790
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)c1c(noc1C)C
InChI:   InChI=1/C19H25N3O5S/c1-13-18(14(2)27-21-13)28(24,25)22-9-5-7-16(12-22)19(23)20-11-15-6-4-8-17(10-15)26-3/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -2.87128  SlogP: 2.28354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405025  Sterimol/B1: 2.06081  Sterimol/B2: 2.91294  Sterimol/B3: 4.19838
  Sterimol/B4: 7.7599  Sterimol/L: 19.4648 
 
 Surface and Volume Properties
  Accessible surface: 662.473  Positive charged surface: 417.908  Negative charged surface: 244.565  Volume: 371.375
  Hydrophobic surface: 537.197  Hydrophilic surface: 125.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.