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IBS-ZINC02290832

 MMsINC code: MMs01824971
Type: Neutral
Formula: C20H27N5O5S
SMILES:   S(=O)(=O)(NCCO)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(OCC)c
c1
InChI:   InChI=1/C20H27N5O5S/c1-6-30-14-8-7-12(31(28,29)21-9-10-26)11-13(14)18-22-15-16(19(27)23-18)25(5)24-17(15)20(2,3)4/h7-8,11,21,26H,6,9-10H2,1-5H3,(H,22,23,27)

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Potential Energy
Epot(MMFF94)=61.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.532 g/mol  logS: -3.37405  SlogP: 1.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875879  Sterimol/B1: 2.55406  Sterimol/B2: 4.21272  Sterimol/B3: 4.4293
  Sterimol/B4: 10.3217  Sterimol/L: 16.6412 
 
 Surface and Volume Properties
  Accessible surface: 681.43  Positive charged surface: 465.187  Negative charged surface: 216.243  Volume: 402
  Hydrophobic surface: 412.162  Hydrophilic surface: 269.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.