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CHEMSTAR-ZINC03991788

 MMsINC code: MMs01086012
Type: Neutral
Formula: C19H22F3N5O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(NC(=O)CCC)(C(OCC)=O)C(F)(F)F)cc
1
InChI:   InChI=1/C19H22F3N5O5S/c1-3-6-15(28)26-18(19(20,21)22,16(29)32-4-2)25-13-7-9-14(10-8-13)33(30,31)27-17-23-11-5-12-24-17/h5,7-12,25H,3-4,6H2,1-2H3,(H,26,28)(H,23,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.475 g/mol  logS: -5.11903  SlogP: 2.8472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0888434  Sterimol/B1: 2.96481  Sterimol/B2: 3.70602  Sterimol/B3: 4.82614
  Sterimol/B4: 7.97536  Sterimol/L: 20.1144 
 
 Surface and Volume Properties
  Accessible surface: 699.178  Positive charged surface: 443.847  Negative charged surface: 255.331  Volume: 399.125
  Hydrophobic surface: 418.674  Hydrophilic surface: 280.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.