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CHEMDIV-ZINC06803533

 MMsINC code: MMs01030687
Type: Neutral
Formula: C19H20N4O5S
SMILES:   S(=O)(=O)(CCC(=O)NCc1ncccc1)c1cc2N(C)C(=O)C(=O)N(c2cc1)C
InChI:   InChI=1/C19H20N4O5S/c1-22-15-7-6-14(11-16(15)23(2)19(26)18(22)25)29(27,28)10-8-17(24)21-12-13-5-3-4-9-20-13/h3-7,9,11H,8,10,12H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=94.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -2.58378  SlogP: 0.7674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349228  Sterimol/B1: 2.19604  Sterimol/B2: 2.66899  Sterimol/B3: 5.15602
  Sterimol/B4: 7.4344  Sterimol/L: 21.1848 
 
 Surface and Volume Properties
  Accessible surface: 676.139  Positive charged surface: 435.629  Negative charged surface: 240.51  Volume: 362.625
  Hydrophobic surface: 468.722  Hydrophilic surface: 207.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.