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ENAMINE-ZINC06784304

MMsINC code: MMs01695464

Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1c(nnc1SCC)NC(=O)CN1C(=O)C(NC1=O)(CC)c1ccccc1
InChI:   InChI=1/C17H19N5O3S2/c1-3-17(11-8-6-5-7-9-11)13(24)22(15(25)19-17)10-12(23)18-14-20-21-16(27-14)26-4-2/h5-9H,3-4,10H2,1-2H3,(H,19,25)(H,18,20,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -6.21636  SlogP: 2.7574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463166  Sterimol/B1: 3.15609  Sterimol/B2: 3.59448  Sterimol/B3: 4.17439
  Sterimol/B4: 8.45773  Sterimol/L: 18.3645 
 
 Surface and Volume Properties
  Accessible surface: 647.939  Positive charged surface: 355.536  Negative charged surface: 292.403  Volume: 353.75
  Hydrophobic surface: 398.264  Hydrophilic surface: 249.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.