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ENAMINE-ZINC02653661

 MMsINC code: MMs01277154
Type: Neutral
Formula: C26H31N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)Nc1c2c(ccc1)c
ccc2
InChI:   InChI=1/C26H31N3O4S/c1-5-29(6-2)34(32,33)21-14-9-13-20(17-21)25(30)28-24(18(3)4)26(31)27-23-16-10-12-19-11-7-8-15-22(19)23/h7-18,24H,5-6H2,1-4H3,(H,27,31)(H,28,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.617 g/mol  logS: -6.70405  SlogP: 4.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369602  Sterimol/B1: 2.9046  Sterimol/B2: 4.0052  Sterimol/B3: 5.07068
  Sterimol/B4: 7.22897  Sterimol/L: 22.4621 
 
 Surface and Volume Properties
  Accessible surface: 762.51  Positive charged surface: 441.721  Negative charged surface: 310.975  Volume: 461.125
  Hydrophobic surface: 590.851  Hydrophilic surface: 171.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.