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AURORAFEINCHEMIE-ZINC03921309

 MMsINC code: MMs00457874
Type: Neutral
Formula: C26H25N2S2+
SMILES:   s1c2c([n+](C)c1\C=C\C(\C=C\1/Sc3c(N/1C)cccc3)CC)c1c(cc2)cccc
1
InChI:   InChI=1/C26H25N2S2/c1-4-18(17-25-27(2)21-11-7-8-12-22(21)29-25)13-16-24-28(3)26-20-10-6-5-9-19(20)14-15-23(26)30-24/h5-18H,4H2,1-3H3/q+1/b16-13+,25-17-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=144.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.632 g/mol  logS: -7.96466  SlogP: 7.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971375  Sterimol/B1: 2.27622  Sterimol/B2: 2.46395  Sterimol/B3: 6.73812
  Sterimol/B4: 8.98403  Sterimol/L: 19.2097 
 
 Surface and Volume Properties
  Accessible surface: 715.859  Positive charged surface: 434.223  Negative charged surface: 270.58  Volume: 421.625
  Hydrophobic surface: 627.76  Hydrophilic surface: 88.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.