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ASINEX-ZINC00862080

 MMsINC code: MMs00197713
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(C(C(=O)Nc1c2c(ccc1)cccc2)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C20H20N4O3S/c1-3-27-19(26)15-11-22-20(24-17(15)21)28-12(2)18(25)23-16-10-6-8-13-7-4-5-9-14(13)16/h4-12H,3H2,1-2H3,(H,23,25)(H2,21,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -6.85348  SlogP: 3.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033149  Sterimol/B1: 2.41204  Sterimol/B2: 2.84569  Sterimol/B3: 4.35781
  Sterimol/B4: 7.67587  Sterimol/L: 20.1144 
 
 Surface and Volume Properties
  Accessible surface: 679.684  Positive charged surface: 418.239  Negative charged surface: 251.088  Volume: 364.125
  Hydrophobic surface: 455.654  Hydrophilic surface: 224.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.