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CHEMDIV-ZINC06902253

 MMsINC code: MMs01059804
Type: Neutral
Formula: C18H24N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ncc(cc1)C)C)c1c(C(OCC)=O)c([nH]c1C)C
InChI:   InChI=1/C18H24N4O5S/c1-6-27-18(24)16-12(3)20-13(4)17(16)28(25,26)22(5)10-15(23)21-14-8-7-11(2)9-19-14/h7-9,20H,6,10H2,1-5H3,(H,19,21,23)

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Potential Energy
Epot(MMFF94)=75.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.479 g/mol  logS: -2.2874  SlogP: 1.77086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410876  Sterimol/B1: 2.15797  Sterimol/B2: 3.76935  Sterimol/B3: 6.62612
  Sterimol/B4: 10.2966  Sterimol/L: 14.6014 
 
 Surface and Volume Properties
  Accessible surface: 640.933  Positive charged surface: 450.176  Negative charged surface: 190.757  Volume: 371.125
  Hydrophobic surface: 492.964  Hydrophilic surface: 147.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.