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PUBCHEM-ZINC02897490

 MMsINC code: MMs02955919
Type: Neutral
Formula: C29H29N2O2S2+
SMILES:   s1c2c([n+](C)c1/C(/S(=O)(=O)c1ccc(cc1)C)=C/C=C\1/N(c3c(cccc3
)C/1(C)C)C)cccc2
InChI:   InChI=1/C29H29N2O2S2/c1-20-14-16-21(17-15-20)35(32,33)26(28-31(5)24-12-8-9-13-25(24)34-28)18-19-27-29(2,3)22-10-6-7-11-23(22)30(27)4/h6-19H,1-5H3/q+1

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Potential Energy
Epot(MMFF94)=149.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.695 g/mol  logS: -7.60584  SlogP: 6.51972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126886  Sterimol/B1: 2.52881  Sterimol/B2: 2.54386  Sterimol/B3: 6.34997
  Sterimol/B4: 11.3862  Sterimol/L: 17.9037 
 
 Surface and Volume Properties
  Accessible surface: 770.507  Positive charged surface: 453.763  Negative charged surface: 316.744  Volume: 482.125
  Hydrophobic surface: 678.875  Hydrophilic surface: 91.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.