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OTAVA-ZINC05374892

 MMsINC code: MMs02594888
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-12(2)10-14(18(24)25)20-16(22)8-9-21-17(23)15(27-19(21)26)11-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,20,22)(H,24,25)/b15-11+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -5.8477  SlogP: 2.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478594  Sterimol/B1: 2.5311  Sterimol/B2: 2.75604  Sterimol/B3: 4.53034
  Sterimol/B4: 10.1048  Sterimol/L: 16.4878 
 
 Surface and Volume Properties
  Accessible surface: 678.134  Positive charged surface: 360.677  Negative charged surface: 317.457  Volume: 371.125
  Hydrophobic surface: 388.804  Hydrophilic surface: 289.33
 
 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


MMs02594889
OTAVA-ZINC05374892