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ENAMINE-ZINC05210660

 MMsINC code: MMs01597199
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)NC1CCCC(C)C1C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H25N3O2S/c1-12-7-9-15(10-8-12)18-21-22-19(24-18)25-11-17(23)20-16-6-4-5-13(2)14(16)3/h7-10,13-14,16H,4-6,11H2,1-3H3,(H,20,23)/t13-,14+,16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -7.80967  SlogP: 4.07802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373295  Sterimol/B1: 3.84077  Sterimol/B2: 4.04059  Sterimol/B3: 4.46047
  Sterimol/B4: 4.59502  Sterimol/L: 20.8941 
 
 Surface and Volume Properties
  Accessible surface: 649.188  Positive charged surface: 392.527  Negative charged surface: 256.661  Volume: 351
  Hydrophobic surface: 476.369  Hydrophilic surface: 172.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.