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ASINEX-ZINC01223543

 MMsINC code: MMs00232343
Type: Neutral
Formula: C24H31N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)C1CCCCC1C)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C24H31N5O3S/c1-4-32-21-11-9-20(10-12-21)16-29(24-8-6-5-7-18(24)2)33(30,31)22-13-14-23(19(3)15-22)28-17-25-26-27-28/h9-15,17-18,24H,4-8,16H2,1-3H3/t18-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=112.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.61 g/mol  logS: -4.94576  SlogP: 4.40542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736792  Sterimol/B1: 3.0822  Sterimol/B2: 3.89619  Sterimol/B3: 3.95821
  Sterimol/B4: 9.12566  Sterimol/L: 20.3808 
 
 Surface and Volume Properties
  Accessible surface: 718.118  Positive charged surface: 438.235  Negative charged surface: 247.059  Volume: 442.25
  Hydrophobic surface: 588.869  Hydrophilic surface: 129.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.