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ENAMINE-ZINC03227679

 MMsINC code: MMs01317238
Type: Neutral
Formula: C23H27N3O4S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2ccc(N(CC)CC)cc2)cc1
InChI:   InChI=1/C23H27N3O4S2/c1-4-26(5-2)20-10-8-18(9-11-20)24-22(27)17-30-21-14-12-19(13-15-21)25(3)32(28,29)23-7-6-16-31-23/h6-16H,4-5,17H2,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.618 g/mol  logS: -5.71595  SlogP: 4.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140656  Sterimol/B1: 3.32111  Sterimol/B2: 3.63844  Sterimol/B3: 3.66281
  Sterimol/B4: 6.95506  Sterimol/L: 23.6472 
 
 Surface and Volume Properties
  Accessible surface: 771.34  Positive charged surface: 456.309  Negative charged surface: 315.031  Volume: 439
  Hydrophobic surface: 598.548  Hydrophilic surface: 172.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.