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CHEMBRIDGE-ZINC04865754

 MMsINC code: MMs00804971
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S=C(Nc1cc(OC)c(OC)c(OC)c1)N1CCCCC1C
InChI:   InChI=1/C16H24N2O3S/c1-11-7-5-6-8-18(11)16(22)17-12-9-13(19-2)15(21-4)14(10-12)20-3/h9-11H,5-8H2,1-4H3,(H,17,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -4.00828  SlogP: 3.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14274  Sterimol/B1: 3.37192  Sterimol/B2: 5.16348  Sterimol/B3: 5.65685
  Sterimol/B4: 6.124  Sterimol/L: 14.4572 
 
 Surface and Volume Properties
  Accessible surface: 556.821  Positive charged surface: 444.335  Negative charged surface: 112.486  Volume: 312.875
  Hydrophobic surface: 457.558  Hydrophilic surface: 99.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.