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ASINEX-ZINC01361857

 MMsINC code: MMs00246750
Type: Neutral
Formula: C27H28N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C)c
1ccc(cc1)C
InChI:   InChI=1/C27H28N4O3S/c1-18-3-10-23(11-4-18)35(33,34)31-15-13-21(14-16-31)27(32)28-22-8-6-20(7-9-22)26-29-24-12-5-19(2)17-25(24)30-26/h3-12,17,21H,13-16H2,1-2H3,(H,28,32)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.612 g/mol  logS: -7.65693  SlogP: 4.88614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329918  Sterimol/B1: 2.0822  Sterimol/B2: 3.5324  Sterimol/B3: 4.39589
  Sterimol/B4: 9.92669  Sterimol/L: 22.2514 
 
 Surface and Volume Properties
  Accessible surface: 789.704  Positive charged surface: 479.703  Negative charged surface: 310.002  Volume: 457.375
  Hydrophobic surface: 662.882  Hydrophilic surface: 126.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.