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PUBCHEM-ZINC06417984

 MMsINC code: MMs03719172
Type: Neutral
Formula: C19H25N3O4S2
SMILES:   s1cc(nc1CCSCC(OC)=O)-c1n(CC2OCCC2)c(C)c(c1)C(=O)N
InChI:   InChI=1/C19H25N3O4S2/c1-12-14(19(20)24)8-16(22(12)9-13-4-3-6-26-13)15-10-28-17(21-15)5-7-27-11-18(23)25-2/h8,10,13H,3-7,9,11H2,1-2H3,(H2,20,24)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=92.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.558 g/mol  logS: -3.48315  SlogP: 2.91299  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044908  Sterimol/B1: 2.42023  Sterimol/B2: 4.73553  Sterimol/B3: 5.04559
  Sterimol/B4: 8.14689  Sterimol/L: 19.627 
 
 Surface and Volume Properties
  Accessible surface: 708.489  Positive charged surface: 489.824  Negative charged surface: 218.665  Volume: 386.25
  Hydrophobic surface: 518.951  Hydrophilic surface: 189.538
 
 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.