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PUBCHEM-ZINC04798883

 MMsINC code: MMs03173115
Type: Neutral
Formula: C17H19N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)NCCCC
InChI:   InChI=1/C17H19N3O2S2/c1-3-4-7-18-16(21)13-9-23-15(19-13)10-24-17-20-12-8-11(2)5-6-14(12)22-17/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.49 g/mol  logS: -5.92455  SlogP: 4.68132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281948  Sterimol/B1: 1.969  Sterimol/B2: 3.75068  Sterimol/B3: 3.95396
  Sterimol/B4: 9.83866  Sterimol/L: 20.0478 
 
 Surface and Volume Properties
  Accessible surface: 661.766  Positive charged surface: 391.919  Negative charged surface: 269.847  Volume: 330
  Hydrophobic surface: 497.224  Hydrophilic surface: 164.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.