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IBS-ZINC03832958

 MMsINC code: MMs01870912
Type: Neutral
Formula: C18H27N3O3S
SMILES:   S=C1NC(=O)/C(=C/NCC2(CC(CC(O)C2)(C)C)C)/C(=O)N1CC=C
InChI:   InChI=1/C18H27N3O3S/c1-5-6-21-15(24)13(14(23)20-16(21)25)9-19-11-18(4)8-12(22)7-17(2,3)10-18/h5,9,12,19,22H,1,6-8,10-11H2,2-4H3,(H,20,23,25)/b13-9-/t12-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=67.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -4.28233  SlogP: 1.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073365  Sterimol/B1: 2.72199  Sterimol/B2: 4.45589  Sterimol/B3: 4.83566
  Sterimol/B4: 6.48627  Sterimol/L: 17.2852 
 
 Surface and Volume Properties
  Accessible surface: 609.972  Positive charged surface: 390.049  Negative charged surface: 219.923  Volume: 351.375
  Hydrophobic surface: 322.66  Hydrophilic surface: 287.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01870913
IBS-ZINC03832958