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CHEMBLOCK-ZINC04744818

 MMsINC code: MMs00576041
Type: Neutral
Formula: C21H36N2O3S
SMILES:   S(=O)(=O)(NC1CC(NC(C1)(C)C)(C)C)c1cc(C(C)C)c(OCC)cc1C
InChI:   InChI=1/C21H36N2O3S/c1-9-26-18-10-15(4)19(11-17(18)14(2)3)27(24,25)22-16-12-20(5,6)23-21(7,8)13-16/h10-11,14,16,22-23H,9,12-13H2,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.596 g/mol  logS: -4.57999  SlogP: 4.10462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21948  Sterimol/B1: 2.93998  Sterimol/B2: 3.12304  Sterimol/B3: 7.3057
  Sterimol/B4: 7.58252  Sterimol/L: 15.8553 
 
 Surface and Volume Properties
  Accessible surface: 656.323  Positive charged surface: 447.433  Negative charged surface: 208.89  Volume: 402.5
  Hydrophobic surface: 462.1  Hydrophilic surface: 194.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00576042
CHEMBLOCK-ZINC04744818