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CHEMDIV-ZINC07006389

 MMsINC code: MMs01071440
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S(CC)C1=Nc2c(nn(c2)CC)C(=O)N1Cc1ccc(OC)cc1
InChI:   InChI=1/C17H20N4O2S/c1-4-20-11-14-15(19-20)16(22)21(17(18-14)24-5-2)10-12-6-8-13(23-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.08897  SlogP: 3.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117745  Sterimol/B1: 2.09303  Sterimol/B2: 2.60131  Sterimol/B3: 5.38176
  Sterimol/B4: 10.4254  Sterimol/L: 15.1435 
 
 Surface and Volume Properties
  Accessible surface: 607.619  Positive charged surface: 429.288  Negative charged surface: 178.332  Volume: 324.5
  Hydrophobic surface: 447.468  Hydrophilic surface: 160.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.