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CHEMDIV-ZINC06941445

 MMsINC code: MMs01066253
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C19H21N3O6S/c1-3-27-18(23)12-6-8-22(9-7-12)29(25,26)13-4-5-15-14(10-13)17-16(19(24)28-15)20-11-21(17)2/h4-5,10-12H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -4.26931  SlogP: 1.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448146  Sterimol/B1: 2.55293  Sterimol/B2: 5.05832  Sterimol/B3: 5.38948
  Sterimol/B4: 5.48157  Sterimol/L: 19.7773 
 
 Surface and Volume Properties
  Accessible surface: 644.391  Positive charged surface: 427.834  Negative charged surface: 216.557  Volume: 361.875
  Hydrophobic surface: 445.223  Hydrophilic surface: 199.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.