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CHEMBLOCK-ZINC04653837

 MMsINC code: MMs00568107
Type: Neutral
Formula: C21H33N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NC1CC(NC(C1)(C)C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H33N3O3S/c1-15-8-10-17(11-9-15)28(26,27)24-12-6-7-18(24)19(25)22-16-13-20(2,3)23-21(4,5)14-16/h8-11,16,18,23H,6-7,12-14H2,1-5H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.579 g/mol  logS: -4.12547  SlogP: 2.57352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843793  Sterimol/B1: 2.76797  Sterimol/B2: 3.16144  Sterimol/B3: 5.90144
  Sterimol/B4: 8.18362  Sterimol/L: 18.2541 
 
 Surface and Volume Properties
  Accessible surface: 682.126  Positive charged surface: 450.09  Negative charged surface: 232.036  Volume: 399.25
  Hydrophobic surface: 538.773  Hydrophilic surface: 143.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00568108
CHEMBLOCK-ZINC04653837