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OTAVA-ZINC05032708

MMsINC code: MMs02588285

Type: Neutral
Formula: C19H17NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)C)\C(=O)N(CCCC(O)=O)C1=S
InChI:   InChI=1/C19H17NO4S2/c1-12-4-6-13(7-5-12)15-9-8-14(24-15)11-16-18(23)20(19(25)26-16)10-2-3-17(21)22/h4-9,11H,2-3,10H2,1H3,(H,21,22)/b16-11+

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Potential Energy
Epot(MMFF94)=54.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -6.93815  SlogP: 4.32102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403481  Sterimol/B1: 2.8891  Sterimol/B2: 3.20323  Sterimol/B3: 4.00829
  Sterimol/B4: 9.85665  Sterimol/L: 15.5324 
 
 Surface and Volume Properties
  Accessible surface: 626.331  Positive charged surface: 314.444  Negative charged surface: 311.887  Volume: 344.375
  Hydrophobic surface: 402.496  Hydrophilic surface: 223.835
 
 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


MMs02588286
OTAVA-ZINC05032708