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COMGENEX-ZINC04796899

 MMsINC code: MMs01162287
Type: Neutral
Formula: C21H29N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(OCCCC)cc1)CCC(C)C
InChI:   InChI=1/C21H29N3O3S/c1-4-5-13-27-18-8-6-17(7-9-18)20(26)24(12-10-16(2)3)15-19(25)23-21-22-11-14-28-21/h6-9,11,14,16H,4-5,10,12-13,15H2,1-3H3,(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -5.54682  SlogP: 4.449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545142  Sterimol/B1: 3.43665  Sterimol/B2: 4.42591  Sterimol/B3: 4.49232
  Sterimol/B4: 9.39901  Sterimol/L: 19.6388 
 
 Surface and Volume Properties
  Accessible surface: 730.321  Positive charged surface: 487.004  Negative charged surface: 243.317  Volume: 397.625
  Hydrophobic surface: 570.336  Hydrophilic surface: 159.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.