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IBS-ZINC02401796

 MMsINC code: MMs01852179
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(N1c2nc3c(nc2N(C1)CC1OCCC1)cccc3)c1ccc(cc1C)C
InChI:   InChI=1/C22H24N4O3S/c1-15-9-10-20(16(2)12-15)30(27,28)26-14-25(13-17-6-5-11-29-17)21-22(26)24-19-8-4-3-7-18(19)23-21/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=181.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.15518  SlogP: 3.39844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198026  Sterimol/B1: 2.10792  Sterimol/B2: 5.12762  Sterimol/B3: 7.59447
  Sterimol/B4: 7.71247  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 648.395  Positive charged surface: 410.921  Negative charged surface: 237.475  Volume: 386.125
  Hydrophobic surface: 548.141  Hydrophilic surface: 100.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.