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OTAVA-ZINC05374927

 MMsINC code: MMs02594932
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CC(=O)NC(C(CC)C)C(O)=O)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-4-12(3)16(18(24)25)20-15(22)10-21-17(23)14(27-19(21)26)9-13-7-5-11(2)6-8-13/h5-9,12,16H,4,10H2,1-3H3,(H,20,22)(H,24,25)/b14-9+/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -6.12625  SlogP: 2.81172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450072  Sterimol/B1: 3.07225  Sterimol/B2: 3.99604  Sterimol/B3: 5.29567
  Sterimol/B4: 6.64324  Sterimol/L: 17.4191 
 
 Surface and Volume Properties
  Accessible surface: 664.331  Positive charged surface: 355.231  Negative charged surface: 309.1  Volume: 370.875
  Hydrophobic surface: 393.161  Hydrophilic surface: 271.17
 
 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


MMs02594933
OTAVA-ZINC05374927