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OTAVA-ZINC05032709

 MMsINC code: MMs02588287
Type: Neutral
Formula: C20H19NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C20H19NO4S2/c1-2-13-5-7-14(8-6-13)16-10-9-15(25-16)12-17-19(24)21(20(26)27-17)11-3-4-18(22)23/h5-10,12H,2-4,11H2,1H3,(H,22,23)/b17-12+

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Potential Energy
Epot(MMFF94)=54.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -7.45337  SlogP: 4.57497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518793  Sterimol/B1: 2.06526  Sterimol/B2: 4.58896  Sterimol/B3: 5.00005
  Sterimol/B4: 9.41755  Sterimol/L: 16.2605 
 
 Surface and Volume Properties
  Accessible surface: 651.847  Positive charged surface: 341.988  Negative charged surface: 309.859  Volume: 366.25
  Hydrophobic surface: 402.679  Hydrophilic surface: 249.168
 
 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


MMs02588288
OTAVA-ZINC05032709