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PUBCHEM-ZINC04699318

 MMsINC code: MMs03159349
Type: Neutral
Formula: C18H24N2O3S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H24N2O3S/c1-12(21)20-15(17(23)19-13-7-3-2-4-8-13)11-24-18(20)14-9-5-6-10-16(14)22/h5-6,9-10,13,15,18,22H,2-4,7-8,11H2,1H3,(H,19,23)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -3.73559  SlogP: 2.8991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197346  Sterimol/B1: 2.33629  Sterimol/B2: 2.89356  Sterimol/B3: 6.20964
  Sterimol/B4: 8.69463  Sterimol/L: 13.0421 
 
 Surface and Volume Properties
  Accessible surface: 571.065  Positive charged surface: 390.224  Negative charged surface: 180.841  Volume: 329.25
  Hydrophobic surface: 468.503  Hydrophilic surface: 102.562
 
 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: no related molecules available.