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ENAMINE-ZINC06534971

 MMsINC code: MMs01667836
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2N=CN(CC(=O)NC3CCCCC3C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C22H25N3O2S/c1-14-8-6-7-11-17(14)24-18(26)12-25-13-23-21-19(22(25)27)15(2)20(28-21)16-9-4-3-5-10-16/h3-5,9-10,13-14,17H,6-8,11-12H2,1-2H3,(H,24,26)/t14-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.34788  SlogP: 4.53402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317445  Sterimol/B1: 2.35654  Sterimol/B2: 4.20355  Sterimol/B3: 4.9882
  Sterimol/B4: 5.85297  Sterimol/L: 19.8846 
 
 Surface and Volume Properties
  Accessible surface: 666.592  Positive charged surface: 421.44  Negative charged surface: 245.153  Volume: 378.75
  Hydrophobic surface: 551.345  Hydrophilic surface: 115.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.