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OTAVA-ZINC05552891

 MMsINC code: MMs02601172
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCC(=O)NC(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C20H24N2O4S2/c1-3-4-5-15(19(25)26)21-17(23)10-11-22-18(24)16(28-20(22)27)12-14-8-6-13(2)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,21,23)(H,25,26)/b16-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -6.32162  SlogP: 3.34592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513717  Sterimol/B1: 2.28454  Sterimol/B2: 5.37273  Sterimol/B3: 5.56109
  Sterimol/B4: 7.13766  Sterimol/L: 19.0063 
 
 Surface and Volume Properties
  Accessible surface: 719.826  Positive charged surface: 404.984  Negative charged surface: 314.842  Volume: 387.625
  Hydrophobic surface: 444.658  Hydrophilic surface: 275.168
 
 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


MMs02601173
OTAVA-ZINC05552891