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CHEMDIV-ZINC06866972

 MMsINC code: MMs01048745
Type: Neutral
Formula: C19H23N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1occc1)C)c1cc2CC(N(c2cc1)C(=O)C)C
InChI:   InChI=1/C19H23N3O5S/c1-13-9-15-10-17(6-7-18(15)22(13)14(2)23)28(25,26)21(3)12-19(24)20-11-16-5-4-8-27-16/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -3.60502  SlogP: 1.78037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109516  Sterimol/B1: 2.24525  Sterimol/B2: 3.40126  Sterimol/B3: 4.5681
  Sterimol/B4: 10.3629  Sterimol/L: 16.5778 
 
 Surface and Volume Properties
  Accessible surface: 639.704  Positive charged surface: 386.047  Negative charged surface: 253.657  Volume: 365.875
  Hydrophobic surface: 472.885  Hydrophilic surface: 166.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.