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CHEMBRIDGE-ZINC04756084

 MMsINC code: MMs00785452
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S1\C(=C\c2ccc(OCCC)cc2)\C(=O)N=C1N1CC(OC(C1)C)C
InChI:   InChI=1/C19H24N2O3S/c1-4-9-23-16-7-5-15(6-8-16)10-17-18(22)20-19(25-17)21-11-13(2)24-14(3)12-21/h5-8,10,13-14H,4,9,11-12H2,1-3H3/b17-10+/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -4.6047  SlogP: 3.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348997  Sterimol/B1: 2.81081  Sterimol/B2: 4.29372  Sterimol/B3: 4.44491
  Sterimol/B4: 5.14164  Sterimol/L: 20.1654 
 
 Surface and Volume Properties
  Accessible surface: 647.575  Positive charged surface: 435.324  Negative charged surface: 212.251  Volume: 347.875
  Hydrophobic surface: 471.405  Hydrophilic surface: 176.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.