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ASINEX-ZINC01348623

 MMsINC code: MMs00242365
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(C)c1ccc(NC(=O)N2C3CC(O)(CC2CC3)c2cccnc2)cc1
InChI:   InChI=1/C20H23N3O2S/c1-26-18-8-4-15(5-9-18)22-19(24)23-16-6-7-17(23)12-20(25,11-16)14-3-2-10-21-13-14/h2-5,8-10,13,16-17,25H,6-7,11-12H2,1H3,(H,22,24)/t16-,17+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=338.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.75558  SlogP: 4.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556255  Sterimol/B1: 3.52459  Sterimol/B2: 4.01757  Sterimol/B3: 4.19344
  Sterimol/B4: 4.83316  Sterimol/L: 19.2542 
 
 Surface and Volume Properties
  Accessible surface: 598.466  Positive charged surface: 376.298  Negative charged surface: 222.168  Volume: 342
  Hydrophobic surface: 464.439  Hydrophilic surface: 134.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.