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OTAVA-ZINC04341278

 MMsINC code: MMs02583621
Type: Neutral
Formula: C20H17NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(c2cc(ccc2)C(O)=O)C1=S
InChI:   InChI=1/C20H17NO3S2/c1-12(2)14-8-6-13(7-9-14)10-17-18(22)21(20(25)26-17)16-5-3-4-15(11-16)19(23)24/h3-12H,1-2H3,(H,23,24)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -7.53557  SlogP: 4.914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10111  Sterimol/B1: 3.15071  Sterimol/B2: 3.64997  Sterimol/B3: 5.50249
  Sterimol/B4: 7.92602  Sterimol/L: 14.6482 
 
 Surface and Volume Properties
  Accessible surface: 633.617  Positive charged surface: 320.736  Negative charged surface: 312.881  Volume: 347.875
  Hydrophobic surface: 370.104  Hydrophilic surface: 263.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02583622
OTAVA-ZINC04341278