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ASINEX-ZINC04975774

 MMsINC code: MMs00419839
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C2CC(=O)N(C2)C(C)(C)C)cc1
InChI:   InChI=1/C21H31N3O4S/c1-15-9-11-23(12-10-15)29(27,28)18-7-5-17(6-8-18)22-20(26)16-13-19(25)24(14-16)21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,22,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.60535  SlogP: 2.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548622  Sterimol/B1: 2.45315  Sterimol/B2: 3.53241  Sterimol/B3: 4.7719
  Sterimol/B4: 7.06836  Sterimol/L: 20.1146 
 
 Surface and Volume Properties
  Accessible surface: 701.249  Positive charged surface: 469.307  Negative charged surface: 231.942  Volume: 401.25
  Hydrophobic surface: 512.683  Hydrophilic surface: 188.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.