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OTAVA-ZINC05374720

 MMsINC code: MMs02594720
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CC(C)C)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-10(2)8-13(17(23)24)19-15(21)12-6-4-11(5-7-12)9-14-16(22)20(3)18(25)26-14/h4-7,9-10,13H,8H2,1-3H3,(H,19,21)(H,23,24)/b14-9+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.93934  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116894  Sterimol/B1: 2.99754  Sterimol/B2: 4.81459  Sterimol/B3: 5.14945
  Sterimol/B4: 6.90531  Sterimol/L: 18.0987 
 
 Surface and Volume Properties
  Accessible surface: 644.424  Positive charged surface: 350.554  Negative charged surface: 293.869  Volume: 350.5
  Hydrophobic surface: 352.487  Hydrophilic surface: 291.937
 
 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


MMs02594721
OTAVA-ZINC05374720