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PUBCHEM-ZINC04603252

 MMsINC code: MMs03140599
Type: Neutral
Formula: C18H23N3O4S2
SMILES:   s1ccc(C)c1\C=N\NC(=O)C(N(S(=O)(=O)C)c1ccc(OCC)cc1)C
InChI:   InChI=1/C18H23N3O4S2/c1-5-25-16-8-6-15(7-9-16)21(27(4,23)24)14(3)18(22)20-19-12-17-13(2)10-11-26-17/h6-12,14H,5H2,1-4H3,(H,20,22)/b19-12+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=114.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.531 g/mol  logS: -4.15009  SlogP: 2.76002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064782  Sterimol/B1: 2.27752  Sterimol/B2: 3.53968  Sterimol/B3: 4.60136
  Sterimol/B4: 10.7526  Sterimol/L: 18.1917 
 
 Surface and Volume Properties
  Accessible surface: 684.188  Positive charged surface: 384.763  Negative charged surface: 299.425  Volume: 370.25
  Hydrophobic surface: 519.584  Hydrophilic surface: 164.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.