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OTAVA-ZINC05374898

 MMsINC code: MMs02594896
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC(C(CC)C)C(O)=O)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-3-12(2)16(18(24)25)20-15(22)9-10-21-17(23)14(27-19(21)26)11-13-7-5-4-6-8-13/h4-8,11-12,16H,3,9-10H2,1-2H3,(H,20,22)(H,24,25)/b14-11+/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -5.53425  SlogP: 2.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482931  Sterimol/B1: 3.07262  Sterimol/B2: 4.30311  Sterimol/B3: 5.423
  Sterimol/B4: 7.21293  Sterimol/L: 18.8311 
 
 Surface and Volume Properties
  Accessible surface: 671.203  Positive charged surface: 362.111  Negative charged surface: 309.092  Volume: 371.125
  Hydrophobic surface: 397.342  Hydrophilic surface: 273.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02594897
OTAVA-ZINC05374898