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ENAMINE-ZINC03348730

 MMsINC code: MMs01388123
Type: Neutral
Formula: C26H25N3O3S2
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)c1cc(S(=O)(=O)N(CC)c3ccccc3)ccc1)cccc
2
InChI:   InChI=1/C26H25N3O3S2/c1-2-29(20-11-4-3-5-12-20)34(31,32)21-13-8-10-19(18-21)26(30)28-17-9-15-23(28)25-27-22-14-6-7-16-24(22)33-25/h3-8,10-14,16,18,23H,2,9,15,17H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=134.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.636 g/mol  logS: -6.32686  SlogP: 5.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101763  Sterimol/B1: 2.41978  Sterimol/B2: 3.55412  Sterimol/B3: 6.44566
  Sterimol/B4: 7.22509  Sterimol/L: 19.9788 
 
 Surface and Volume Properties
  Accessible surface: 742.443  Positive charged surface: 406.748  Negative charged surface: 335.695  Volume: 446.875
  Hydrophobic surface: 625.371  Hydrophilic surface: 117.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.