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OTAVA-ZINC05374728

 MMsINC code: MMs02594732
Type: Neutral
Formula: C20H16N2O4S2
SMILES:   S1\C(=C/c2ccc(cc2)C(=O)NC(C(O)=O)c2ccccc2)\C(=O)N(C)C1=S
InChI:   InChI=1/C20H16N2O4S2/c1-22-18(24)15(28-20(22)27)11-12-7-9-14(10-8-12)17(23)21-16(19(25)26)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,21,23)(H,25,26)/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -6.14782  SlogP: 3.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445536  Sterimol/B1: 2.68763  Sterimol/B2: 2.73637  Sterimol/B3: 3.95807
  Sterimol/B4: 8.1167  Sterimol/L: 18.0699 
 
 Surface and Volume Properties
  Accessible surface: 655.83  Positive charged surface: 321.597  Negative charged surface: 334.233  Volume: 361
  Hydrophobic surface: 401.856  Hydrophilic surface: 253.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02594733
OTAVA-ZINC05374728