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CHEMDIV-ZINC04821815

 MMsINC code: MMs00958276
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S(C)c1cc(NC(=O)Cc2c3cc(ccc3n(C)c2C(O)=O)C)ccc1
InChI:   InChI=1/C20H20N2O3S/c1-12-7-8-17-15(9-12)16(19(20(24)25)22(17)2)11-18(23)21-13-5-4-6-14(10-13)26-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=76.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.21789  SlogP: 4.44719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819052  Sterimol/B1: 2.01391  Sterimol/B2: 3.72541  Sterimol/B3: 4.03322
  Sterimol/B4: 10.5964  Sterimol/L: 17.0922 
 
 Surface and Volume Properties
  Accessible surface: 633.76  Positive charged surface: 379.847  Negative charged surface: 250.525  Volume: 349.875
  Hydrophobic surface: 481.154  Hydrophilic surface: 152.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00958277
CHEMDIV-ZINC04821815