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IBS-ZINC02290456

 MMsINC code: MMs01824876
Type: Neutral
Formula: C22H29N5O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(O
CC)cc1
InChI:   InChI=1/C22H29N5O5S/c1-6-32-16-8-7-14(33(29,30)27-9-11-31-12-10-27)13-15(16)20-23-17-18(21(28)24-20)26(5)25-19(17)22(2,3)4/h7-8,13H,6,9-12H2,1-5H3,(H,23,24,28)

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Potential Energy
Epot(MMFF94)=93.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.57 g/mol  logS: -3.94365  SlogP: 2.3181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052656  Sterimol/B1: 2.56217  Sterimol/B2: 3.77976  Sterimol/B3: 4.10896
  Sterimol/B4: 10.3055  Sterimol/L: 17.764 
 
 Surface and Volume Properties
  Accessible surface: 696.246  Positive charged surface: 497.215  Negative charged surface: 199.031  Volume: 429.125
  Hydrophobic surface: 492.124  Hydrophilic surface: 204.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.