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COMGENEX-ZINC06872295

 MMsINC code: MMs01219268
Type: Tautomer
Formula: C21H31N3O3S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)N2CCN(CC2)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C21H31N3O3S/c1-15(2)13-18(20(26)23-11-9-22(3)10-12-23)24-19(25)14-28-21(24)16-5-7-17(27-4)8-6-16/h5-8,15,18,21H,9-14H2,1-4H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -4.16958  SlogP: 2.5534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244366  Sterimol/B1: 4.37272  Sterimol/B2: 4.56686  Sterimol/B3: 6.49436
  Sterimol/B4: 6.63572  Sterimol/L: 15.3228 
 
 Surface and Volume Properties
  Accessible surface: 648.438  Positive charged surface: 486.585  Negative charged surface: 161.854  Volume: 396.75
  Hydrophobic surface: 526.106  Hydrophilic surface: 122.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01219267
COMGENEX-ZINC06872295