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ASINEX-ZINC00780206

 MMsINC code: MMs00160108
Type: Neutral
Formula: C21H29N5O5S
SMILES:   S(=O)(=O)(N(CCO)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(OC
C)cc1
InChI:   InChI=1/C21H29N5O5S/c1-7-31-15-9-8-13(32(29,30)25(5)10-11-27)12-14(15)19-22-16-17(20(28)23-19)26(6)24-18(16)21(2,3)4/h8-9,12,27H,7,10-11H2,1-6H3,(H,22,23,28)

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Potential Energy
Epot(MMFF94)=81.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.559 g/mol  logS: -3.44963  SlogP: 1.91  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774412  Sterimol/B1: 2.57425  Sterimol/B2: 3.9369  Sterimol/B3: 4.63352
  Sterimol/B4: 10.2096  Sterimol/L: 16.6671 
 
 Surface and Volume Properties
  Accessible surface: 684.758  Positive charged surface: 492.971  Negative charged surface: 191.788  Volume: 424.5
  Hydrophobic surface: 449.02  Hydrophilic surface: 235.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.