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OTAVA-ZINC05374851

 MMsINC code: MMs02594846
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-2-3-9-13(17(23)24)19-15(21)11-20-16(22)14(26-18(20)25)10-12-7-5-4-6-8-12/h4-8,10,13H,2-3,9,11H2,1H3,(H,19,21)(H,23,24)/b14-10-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.96578  SlogP: 2.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462726  Sterimol/B1: 1.969  Sterimol/B2: 3.39609  Sterimol/B3: 4.2243
  Sterimol/B4: 8.90933  Sterimol/L: 18.9497 
 
 Surface and Volume Properties
  Accessible surface: 659.211  Positive charged surface: 358.862  Negative charged surface: 300.348  Volume: 352.75
  Hydrophobic surface: 394.008  Hydrophilic surface: 265.203
 
 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


MMs02594847
OTAVA-ZINC05374851