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ASINEX-ZINC00780203

 MMsINC code: MMs00160106
Type: Neutral
Formula: C23H31N5O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C2=NC(=O)c3n(nc(c3N2)C(C)(C)C)C)c(OC
C)cc1
InChI:   InChI=1/C23H31N5O4S/c1-6-32-17-11-10-15(33(30,31)28-12-8-7-9-13-28)14-16(17)21-24-18-19(22(29)25-21)27(5)26-20(18)23(2,3)4/h10-11,14H,6-9,12-13H2,1-5H3,(H,24,25,29)

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Potential Energy
Epot(MMFF94)=73.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.598 g/mol  logS: -4.40632  SlogP: 3.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747733  Sterimol/B1: 2.52861  Sterimol/B2: 3.40878  Sterimol/B3: 4.58249
  Sterimol/B4: 12.8873  Sterimol/L: 17.2794 
 
 Surface and Volume Properties
  Accessible surface: 740.082  Positive charged surface: 520.826  Negative charged surface: 219.256  Volume: 436.375
  Hydrophobic surface: 548.464  Hydrophilic surface: 191.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.