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CHEMDIV-ZINC06941455

MMsINC code: MMs01066256

Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(NC1CCCCCCC1)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C19H23N3O4S/c1-22-12-20-17-18(22)15-11-14(9-10-16(15)26-19(17)23)27(24,25)21-13-7-5-3-2-4-6-8-13/h9-13,21H,2-8H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -5.65107  SlogP: 3.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127096  Sterimol/B1: 2.97048  Sterimol/B2: 3.8558  Sterimol/B3: 4.89804
  Sterimol/B4: 7.69656  Sterimol/L: 15.4662 
 
 Surface and Volume Properties
  Accessible surface: 585.354  Positive charged surface: 380.908  Negative charged surface: 204.446  Volume: 347.625
  Hydrophobic surface: 420.605  Hydrophilic surface: 164.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.