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ASINEX-ZINC05008134

 MMsINC code: MMs00435246
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCC(=O)NCCCC)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-2-3-7-19-16(21)6-8-20-17(22)15(26-18(20)25)10-12-4-5-13-14(9-12)24-11-23-13/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,19,21)/b15-10-

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Potential Energy
Epot(MMFF94)=64.0951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.29174  SlogP: 2.9229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253297  Sterimol/B1: 2.48222  Sterimol/B2: 3.76062  Sterimol/B3: 4.67001
  Sterimol/B4: 6.38767  Sterimol/L: 22.2928 
 
 Surface and Volume Properties
  Accessible surface: 668.515  Positive charged surface: 403.783  Negative charged surface: 264.732  Volume: 351.875
  Hydrophobic surface: 412.99  Hydrophilic surface: 255.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.