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OTAVA-ZINC05371540

 MMsINC code: MMs02592855
Type: Neutral
Formula: C19H20N2O3S2
SMILES:   S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C19H20N2O3S2/c1-11(2)8-15(18(23)24)21-17(22)16(26-19(21)25)9-12-10-20(3)14-7-5-4-6-13(12)14/h4-7,9-11,15H,8H2,1-3H3,(H,23,24)/b16-9-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -5.97712  SlogP: 4.238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109099  Sterimol/B1: 2.53196  Sterimol/B2: 3.55789  Sterimol/B3: 6.09814
  Sterimol/B4: 7.14687  Sterimol/L: 16.4728 
 
 Surface and Volume Properties
  Accessible surface: 617.649  Positive charged surface: 329.368  Negative charged surface: 282.63  Volume: 352.5
  Hydrophobic surface: 383.774  Hydrophilic surface: 233.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02592856
OTAVA-ZINC05371540