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ENAMINE-ZINC03317748

 MMsINC code: MMs01368105
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2c(nc1CCCC(OCC(=O)Nc1c(cccc1C)C)=O)cccc2
InChI:   InChI=1/C21H22N2O3S/c1-14-7-5-8-15(2)21(14)23-18(24)13-26-20(25)12-6-11-19-22-16-9-3-4-10-17(16)27-19/h3-5,7-10H,6,11-13H2,1-2H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -4.74607  SlogP: 4.41771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0260569  Sterimol/B1: 2.29815  Sterimol/B2: 2.91711  Sterimol/B3: 4.51337
  Sterimol/B4: 7.01861  Sterimol/L: 22.6666 
 
 Surface and Volume Properties
  Accessible surface: 684.337  Positive charged surface: 413.628  Negative charged surface: 270.709  Volume: 365.125
  Hydrophobic surface: 593.621  Hydrophilic surface: 90.716
 
 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.