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CHEMDIV-ZINC06950255

 MMsINC code: MMs01068232
Type: Neutral
Formula: C18H22N4O5S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)N3CCC4(OCCO4)CC3)C(=O)c2cc1C
InChI:   InChI=1/C18H22N4O5S/c1-12-8-13-16(28-12)20-11-22(17(13)25)10-14(23)19-9-15(24)21-4-2-18(3-5-21)26-6-7-27-18/h8,11H,2-7,9-10H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=56.8549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.463 g/mol  logS: -3.54175  SlogP: 0.65382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382084  Sterimol/B1: 2.53857  Sterimol/B2: 2.91185  Sterimol/B3: 4.69609
  Sterimol/B4: 6.44211  Sterimol/L: 21.2909 
 
 Surface and Volume Properties
  Accessible surface: 662.586  Positive charged surface: 453.905  Negative charged surface: 208.68  Volume: 358.25
  Hydrophobic surface: 494.405  Hydrophilic surface: 168.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.