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ANALYTICONDISCOVERY-ZINC08297064

 MMsINC code: MMs00039697
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S(=O)(=O)(NC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1)C
InChI:   InChI=1/C19H19N3O4S/c1-27(25,26)21-14-10-17-18(23)20-16-8-7-13(12-5-3-2-4-6-12)9-15(16)19(24)22(17)11-14/h2-9,14,17,21H,10-11H2,1H3,(H,20,23)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.3614  SlogP: 1.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329227  Sterimol/B1: 2.49467  Sterimol/B2: 3.13442  Sterimol/B3: 4.15114
  Sterimol/B4: 7.96678  Sterimol/L: 18.4272 
 
 Surface and Volume Properties
  Accessible surface: 606.834  Positive charged surface: 312.779  Negative charged surface: 281.945  Volume: 336.5
  Hydrophobic surface: 418.612  Hydrophilic surface: 188.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.