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CHEMBRIDGE-ZINC01118390

 MMsINC code: MMs00663904
Type: Neutral
Formula: C26H21NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(Cc3c4c(ccc3)cccc4)C1=O)cccc2
InChI:   InChI=1/C26H21NO3S/c1-17-13-14-24(31-17)23(28)15-26(30)21-11-4-5-12-22(21)27(25(26)29)16-19-9-6-8-18-7-2-3-10-20(18)19/h2-14,30H,15-16H2,1H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=115.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.524 g/mol  logS: -7.14785  SlogP: 5.79502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13858  Sterimol/B1: 2.51853  Sterimol/B2: 2.79169  Sterimol/B3: 5.49858
  Sterimol/B4: 9.21645  Sterimol/L: 17.5907 
 
 Surface and Volume Properties
  Accessible surface: 679.514  Positive charged surface: 349.093  Negative charged surface: 320.048  Volume: 401.75
  Hydrophobic surface: 603.126  Hydrophilic surface: 76.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.