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COMGENEX-ZINC04717049

 MMsINC code: MMs01154716
Type: Neutral
Formula: C21H29NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C(C)(C)C)C1C1CCCCC1)C(O)=O
InChI:   InChI=1/C21H29NO3S/c1-21(2,3)16-11-9-14(10-12-16)18(23)22-17(20(24)25)13-26-19(22)15-7-5-4-6-8-15/h9-12,15,17,19H,4-8,13H2,1-3H3,(H,24,25)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.533 g/mol  logS: -6.63626  SlogP: 4.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169134  Sterimol/B1: 3.04896  Sterimol/B2: 3.50705  Sterimol/B3: 4.50804
  Sterimol/B4: 8.02386  Sterimol/L: 14.4364 
 
 Surface and Volume Properties
  Accessible surface: 582.165  Positive charged surface: 380.287  Negative charged surface: 201.879  Volume: 362.25
  Hydrophobic surface: 397.158  Hydrophilic surface: 185.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01154717
COMGENEX-ZINC04717049