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ENAMINE-ZINC03410991

 MMsINC code: MMs01425723
Type: Neutral
Formula: C18H25N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NC(C)(C)C)N(CC)C2=O
InChI:   InChI=1/C18H25N3O2S2/c1-5-21-16(23)14-11-8-6-7-9-12(11)25-15(14)19-17(21)24-10-13(22)20-18(2,3)4/h5-10H2,1-4H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.549 g/mol  logS: -5.66853  SlogP: 3.73794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325472  Sterimol/B1: 2.5351  Sterimol/B2: 2.74207  Sterimol/B3: 4.47334
  Sterimol/B4: 8.90633  Sterimol/L: 18.3234 
 
 Surface and Volume Properties
  Accessible surface: 649.479  Positive charged surface: 448.162  Negative charged surface: 201.317  Volume: 357.625
  Hydrophobic surface: 491.741  Hydrophilic surface: 157.738
 
 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.