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CHEMDIV-ZINC04142930

 MMsINC code: MMs00929071
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S1(=O)(=O)c2c(N(CC(=O)N3CCN(CC3)CCC)C(=O)CC1(C)C)cccc2
InChI:   InChI=1/C20H29N3O4S/c1-4-9-21-10-12-22(13-11-21)19(25)15-23-16-7-5-6-8-17(16)28(26,27)20(2,3)14-18(23)24/h5-8H,4,9-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -2.94914  SlogP: 1.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685598  Sterimol/B1: 3.13973  Sterimol/B2: 4.15774  Sterimol/B3: 4.9349
  Sterimol/B4: 6.8727  Sterimol/L: 18.2536 
 
 Surface and Volume Properties
  Accessible surface: 645.725  Positive charged surface: 438.347  Negative charged surface: 207.378  Volume: 381.25
  Hydrophobic surface: 502.378  Hydrophilic surface: 143.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00929072
CHEMDIV-ZINC04142930