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PUBCHEM-ZINC06934245

 MMsINC code: MMs03907331
Type: Neutral
Formula: C18H27N3O2S
SMILES:   s1cc(nc1C)-c1n(CCCOC)c(C)c(c1)C(=O)NC(CC)C
InChI:   InChI=1/C18H27N3O2S/c1-6-12(2)19-18(22)15-10-17(16-11-24-14(4)20-16)21(13(15)3)8-7-9-23-5/h10-12H,6-9H2,1-5H3,(H,19,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -2.60813  SlogP: 4.05964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614725  Sterimol/B1: 2.26245  Sterimol/B2: 5.26599  Sterimol/B3: 5.41811
  Sterimol/B4: 7.18579  Sterimol/L: 17.1422 
 
 Surface and Volume Properties
  Accessible surface: 650.302  Positive charged surface: 439.259  Negative charged surface: 211.043  Volume: 354.625
  Hydrophobic surface: 554.253  Hydrophilic surface: 96.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.