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COMGENEX-ZINC04797171

 MMsINC code: MMs01162404
Type: Neutral
Formula: C20H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NC(CC)C
InChI:   InChI=1/C20H30N2O2S/c1-7-14(3)21-17(23)16-12-25-19(20(4,5)6)22(16)18(24)15-11-9-8-10-13(15)2/h8-11,14,16,19H,7,12H2,1-6H3,(H,21,23)/t14-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.538 g/mol  logS: -4.88167  SlogP: 3.83952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133626  Sterimol/B1: 4.14687  Sterimol/B2: 4.53188  Sterimol/B3: 4.63682
  Sterimol/B4: 5.9726  Sterimol/L: 15.2348 
 
 Surface and Volume Properties
  Accessible surface: 594.736  Positive charged surface: 390.654  Negative charged surface: 204.082  Volume: 362.5
  Hydrophobic surface: 460.38  Hydrophilic surface: 134.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.