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PUBCHEM-ZINC00411101

 MMsINC code: MMs02678430
Type: Neutral
Formula: C18H19N3OS
SMILES:   S(CC)c1nnc(n1Cc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H19N3OS/c1-3-23-18-20-19-17(15-9-11-16(22-2)12-10-15)21(18)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -6.33168  SlogP: 4.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874734  Sterimol/B1: 2.8896  Sterimol/B2: 3.25354  Sterimol/B3: 4.31365
  Sterimol/B4: 7.66187  Sterimol/L: 17.2339 
 
 Surface and Volume Properties
  Accessible surface: 575.807  Positive charged surface: 363.155  Negative charged surface: 212.652  Volume: 319.75
  Hydrophobic surface: 469.428  Hydrophilic surface: 106.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.