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IBS-ZINC06660119

 MMsINC code: MMs01960453
Type: Neutral
Formula: C23H21NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3ccc(cc3C)C)C1=O)cccc2
InChI:   InChI=1/C23H21NO3S/c1-15-9-10-17(16(2)12-15)14-24-19-7-4-3-6-18(19)23(27,22(24)26)13-20(25)21-8-5-11-28-21/h3-12,27H,13-14H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.90442  SlogP: 4.95024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132657  Sterimol/B1: 2.22365  Sterimol/B2: 3.48351  Sterimol/B3: 6.55997
  Sterimol/B4: 8.16594  Sterimol/L: 17.9559 
 
 Surface and Volume Properties
  Accessible surface: 642.839  Positive charged surface: 340.174  Negative charged surface: 302.664  Volume: 371.625
  Hydrophobic surface: 570.067  Hydrophilic surface: 72.772
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.