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ASINEX-ZINC01180382

 MMsINC code: MMs00230270
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCC(=O)N2CCCC2)C1=S
InChI:   InChI=1/C18H18N2O4S2/c21-16(19-6-1-2-7-19)5-8-20-17(22)15(26-18(20)25)10-12-3-4-13-14(9-12)24-11-23-13/h3-4,9-10H,1-2,5-8,11H2/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -4.69393  SlogP: 2.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448604  Sterimol/B1: 2.44594  Sterimol/B2: 3.41255  Sterimol/B3: 4.21531
  Sterimol/B4: 7.50131  Sterimol/L: 19.6235 
 
 Surface and Volume Properties
  Accessible surface: 630.513  Positive charged surface: 379.877  Negative charged surface: 250.635  Volume: 339.75
  Hydrophobic surface: 413.02  Hydrophilic surface: 217.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.