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OTAVA-ZINC05374725

 MMsINC code: MMs02594728
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(C(CC)C)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-4-10(2)14(17(23)24)19-15(21)12-7-5-11(6-8-12)9-13-16(22)20(3)18(25)26-13/h5-10,14H,4H2,1-3H3,(H,19,21)(H,23,24)/b13-9+/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.62589  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114081  Sterimol/B1: 2.56315  Sterimol/B2: 3.34813  Sterimol/B3: 6.79412
  Sterimol/B4: 7.33388  Sterimol/L: 17.8842 
 
 Surface and Volume Properties
  Accessible surface: 639.54  Positive charged surface: 341.761  Negative charged surface: 297.779  Volume: 350
  Hydrophobic surface: 352.065  Hydrophilic surface: 287.475
 
 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


MMs02594729
OTAVA-ZINC05374725