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OTAVA-ZINC05374923

 MMsINC code: MMs02594926
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CC(=O)NC(CCCC)C(O)=O)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-3-4-5-14(18(24)25)20-16(22)11-21-17(23)15(27-19(21)26)10-13-8-6-12(2)7-9-13/h6-10,14H,3-5,11H2,1-2H3,(H,20,22)(H,24,25)/b15-10+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -6.4397  SlogP: 2.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649501  Sterimol/B1: 2.28808  Sterimol/B2: 2.67212  Sterimol/B3: 4.74842
  Sterimol/B4: 11.4932  Sterimol/L: 15.0207 
 
 Surface and Volume Properties
  Accessible surface: 684.793  Positive charged surface: 386.763  Negative charged surface: 298.03  Volume: 371.375
  Hydrophobic surface: 418.796  Hydrophilic surface: 265.997
 
 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


MMs02594927
OTAVA-ZINC05374923