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CHEMBRIDGE-ZINC03231209

 MMsINC code: MMs00752879
Type: Neutral
Formula: C21H17NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3ccccc3)C1=O)cccc2
InChI:   InChI=1/C21H17NO3S/c23-18(19-11-6-12-26-19)13-21(25)16-9-4-5-10-17(16)22(20(21)24)14-15-7-2-1-3-8-15/h1-12,25H,13-14H2/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.437 g/mol  logS: -4.95658  SlogP: 4.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182156  Sterimol/B1: 2.35212  Sterimol/B2: 2.90626  Sterimol/B3: 5.2864
  Sterimol/B4: 9.94367  Sterimol/L: 13.7049 
 
 Surface and Volume Properties
  Accessible surface: 586.04  Positive charged surface: 295.405  Negative charged surface: 290.635  Volume: 336.25
  Hydrophobic surface: 511.989  Hydrophilic surface: 74.051
 
 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.