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ENAMINE-ZINC03285856

 MMsINC code: MMs01350508
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C(Nc1cc(ccc1)C)C
InChI:   InChI=1/C21H26N2O3S/c1-4-26-21(25)18-16-10-5-6-11-17(16)27-20(18)23-19(24)14(3)22-15-9-7-8-13(2)12-15/h7-9,12,14,22H,4-6,10-11H2,1-3H3,(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.74166  SlogP: 4.55106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423146  Sterimol/B1: 2.14104  Sterimol/B2: 2.52335  Sterimol/B3: 5.37567
  Sterimol/B4: 10.3019  Sterimol/L: 18.8186 
 
 Surface and Volume Properties
  Accessible surface: 692.701  Positive charged surface: 456.014  Negative charged surface: 236.687  Volume: 374
  Hydrophobic surface: 579.691  Hydrophilic surface: 113.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.