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PUBCHEM-ZINC06418610

 MMsINC code: MMs03719849
Type: Neutral
Formula: C16H26N4O5S
SMILES:   S(=O)(=O)(N\C(=N/CCCC(N)C(O)=O)\N)c1c(C)c(C)c(OC)cc1C
InChI:   InChI=1/C16H26N4O5S/c1-9-8-13(25-4)10(2)11(3)14(9)26(23,24)20-16(18)19-7-5-6-12(17)15(21)22/h8,12H,5-7,17H2,1-4H3,(H,21,22)(H3,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.473 g/mol  logS: -2.47457  SlogP: 0.40556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096762  Sterimol/B1: 2.5343  Sterimol/B2: 5.70819  Sterimol/B3: 5.75677
  Sterimol/B4: 5.85405  Sterimol/L: 16.2635 
 
 Surface and Volume Properties
  Accessible surface: 618.592  Positive charged surface: 425.662  Negative charged surface: 192.931  Volume: 347.5
  Hydrophobic surface: 346.533  Hydrophilic surface: 272.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.