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CHEMDIV-ZINC04004700

 MMsINC code: MMs00922450
Type: Neutral
Formula: C19H19N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2c(NC=C(C(=O)NCc3occc3)C2=O)cc1
InChI:   InChI=1/C19H19N3O6S/c23-18-15-10-14(29(25,26)22-5-8-27-9-6-22)3-4-17(15)20-12-16(18)19(24)21-11-13-2-1-7-28-13/h1-4,7,10,12H,5-6,8-9,11H2,(H,20,23)(H,21,24)

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Potential Energy
Epot(MMFF94)=67.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -3.81433  SlogP: 1.3754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0449307  Sterimol/B1: 2.49003  Sterimol/B2: 3.23608  Sterimol/B3: 4.29426
  Sterimol/B4: 9.41379  Sterimol/L: 16.9583 
 
 Surface and Volume Properties
  Accessible surface: 648.533  Positive charged surface: 389.784  Negative charged surface: 258.749  Volume: 357.125
  Hydrophobic surface: 473.018  Hydrophilic surface: 175.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.