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PUBCHEM-ZINC06548889

 MMsINC code: MMs03791920
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1c2c(nc1C(N1CCCC1C(O)=O)c1c3c(ncc1)cccc3)cccc2
InChI:   InChI=1/C22H19N3O2S/c26-22(27)18-9-5-13-25(18)20(21-24-17-8-3-4-10-19(17)28-21)15-11-12-23-16-7-2-1-6-14(15)16/h1-4,6-8,10-12,18,20H,5,9,13H2,(H,26,27)/t18-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=139.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -4.67792  SlogP: 4.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245429  Sterimol/B1: 2.39991  Sterimol/B2: 3.47995  Sterimol/B3: 6.4448
  Sterimol/B4: 9.77682  Sterimol/L: 13.0659 
 
 Surface and Volume Properties
  Accessible surface: 594.186  Positive charged surface: 366.646  Negative charged surface: 223.952  Volume: 357.125
  Hydrophobic surface: 511.518  Hydrophilic surface: 82.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.