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NCID-ZINC01612404

 MMsINC code: MMs02262789
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1CC2C3(NC(=O)NC3=O)C(C1)C(N(C)C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-25-18(14-8-4-2-5-9-14)16-12-28-13-17(19(25)15-10-6-3-7-11-15)22(16)20(26)23-21(27)24-22/h2-11,16-19H,12-13H2,1H3,(H2,23,24,26,27)/t16-,17+,18-,19+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1505.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.01639  SlogP: 3.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278271  Sterimol/B1: 2.12481  Sterimol/B2: 3.79404  Sterimol/B3: 3.85484
  Sterimol/B4: 8.58406  Sterimol/L: 10.9736 
 
 Surface and Volume Properties
  Accessible surface: 486.708  Positive charged surface: 321.177  Negative charged surface: 165.532  Volume: 324.625
  Hydrophobic surface: 367.166  Hydrophilic surface: 119.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02262790
NCID-ZINC01612404