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PUBCHEM-ZINC00964282

 MMsINC code: MMs02745612
Type: Neutral
Formula: C23H34N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C1CCCCC1)C(=O)NCCC(C)C
InChI:   InChI=1/C23H34N2O2S/c1-16(2)13-14-24-21(26)20-15-28-23(18-10-5-4-6-11-18)25(20)22(27)19-12-8-7-9-17(19)3/h7-9,12,16,18,20,23H,4-6,10-11,13-15H2,1-3H3,(H,24,26)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.603 g/mol  logS: -6.82675  SlogP: 4.62132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111872  Sterimol/B1: 2.27332  Sterimol/B2: 3.16628  Sterimol/B3: 6.38032
  Sterimol/B4: 7.51285  Sterimol/L: 17.6732 
 
 Surface and Volume Properties
  Accessible surface: 678.756  Positive charged surface: 476.462  Negative charged surface: 202.294  Volume: 406.25
  Hydrophobic surface: 566.358  Hydrophilic surface: 112.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.