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PUBCHEM-ZINC02992967

 MMsINC code: MMs02976573
Type: Neutral
Formula: C21H20N2O3S2
SMILES:   s1cccc1C=1NN(S(=O)(=O)c2ccc(cc2)C)C(C=1)c1ccc(OC)cc1
InChI:   InChI=1/C21H20N2O3S2/c1-15-5-11-18(12-6-15)28(24,25)23-20(16-7-9-17(26-2)10-8-16)14-19(22-23)21-4-3-13-27-21/h3-14,20,22H,1-2H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -5.40114  SlogP: 4.45192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118689  Sterimol/B1: 2.82997  Sterimol/B2: 3.67441  Sterimol/B3: 4.77864
  Sterimol/B4: 10.532  Sterimol/L: 17.0265 
 
 Surface and Volume Properties
  Accessible surface: 669.161  Positive charged surface: 356.7  Negative charged surface: 312.462  Volume: 374.875
  Hydrophobic surface: 595.25  Hydrophilic surface: 73.911
 
 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.