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OTAVA-ZINC05374913

 MMsINC code: MMs02594914
Type: Neutral
Formula: C19H22N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(CC(=O)NCCCCCC(O)=O)C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-13-6-8-14(9-7-13)11-15-18(25)21(19(26)27-15)12-16(22)20-10-4-2-3-5-17(23)24/h6-9,11H,2-5,10,12H2,1H3,(H,20,22)(H,23,24)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -5.36751  SlogP: 2.95742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433705  Sterimol/B1: 2.1528  Sterimol/B2: 2.98265  Sterimol/B3: 4.6317
  Sterimol/B4: 11.1928  Sterimol/L: 20.189 
 
 Surface and Volume Properties
  Accessible surface: 711.704  Positive charged surface: 406.46  Negative charged surface: 305.244  Volume: 373.375
  Hydrophobic surface: 435.908  Hydrophilic surface: 275.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02594915
OTAVA-ZINC05374913