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ASINEX-ZINC00922287

 MMsINC code: MMs00221791
Type: Neutral
Formula: C24H27N5O3S2
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1nnc(n1CC)-c1ccc(S(=O)(=O)N(CC)C
C)cc1
InChI:   InChI=1/C24H27N5O3S2/c1-4-28(5-2)34(31,32)18-13-11-17(12-14-18)23-26-27-24(29(23)6-3)33-16-22(30)20-15-25-21-10-8-7-9-19(20)21/h7-15,25H,4-6,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=81.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.644 g/mol  logS: -7.47053  SlogP: 4.7182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219346  Sterimol/B1: 2.53987  Sterimol/B2: 2.93327  Sterimol/B3: 4.74222
  Sterimol/B4: 7.87039  Sterimol/L: 24.5456 
 
 Surface and Volume Properties
  Accessible surface: 785.412  Positive charged surface: 443.316  Negative charged surface: 336.687  Volume: 457.125
  Hydrophobic surface: 527.309  Hydrophilic surface: 258.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.