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OTAVA-ZINC05374715

 MMsINC code: MMs02594714
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CCCC)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-3-4-5-13(17(23)24)19-15(21)12-8-6-11(7-9-12)10-14-16(22)20(2)18(25)26-14/h6-10,13H,3-5H2,1-2H3,(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)=71.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.93934  SlogP: 2.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139318  Sterimol/B1: 2.40641  Sterimol/B2: 3.04952  Sterimol/B3: 6.12808
  Sterimol/B4: 7.67434  Sterimol/L: 18.0287 
 
 Surface and Volume Properties
  Accessible surface: 661.861  Positive charged surface: 372.642  Negative charged surface: 289.219  Volume: 352.125
  Hydrophobic surface: 377.258  Hydrophilic surface: 284.603
 
 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


MMs02594715
OTAVA-ZINC05374715