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COMGENEX-ZINC04797174

 MMsINC code: MMs01162405
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.856 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: 0.209906  Sterimol/B1: 2.53145  Sterimol/B2: 3.34212  Sterimol/B3: 5.93189
  Sterimol/B4: 7.02201  Sterimol/L: 14.1203 
 
 Surface and Volume Properties
  Accessible surface: 552.455  Positive charged surface: 365.751  Negative charged surface: 186.704  Volume: 360
  Hydrophobic surface: 425.148  Hydrophilic surface: 127.307
 
 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.