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ENAMINE-ZINC03455574

 MMsINC code: MMs01453724
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1c2CCC(Cc2cc1C(=O)N\N=C\c1c(O)c(ncc1CO)C)C
InChI:   InChI=1/C18H21N3O3S/c1-10-3-4-15-12(5-10)6-16(25-15)18(24)21-20-8-14-13(9-22)7-19-11(2)17(14)23/h6-8,10,22-23H,3-5,9H2,1-2H3,(H,21,24)/b20-8+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.41317  SlogP: 2.80446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100819  Sterimol/B1: 2.07165  Sterimol/B2: 2.85569  Sterimol/B3: 3.04373
  Sterimol/B4: 8.59335  Sterimol/L: 19.0977 
 
 Surface and Volume Properties
  Accessible surface: 626.493  Positive charged surface: 442.479  Negative charged surface: 184.015  Volume: 337.125
  Hydrophobic surface: 442.595  Hydrophilic surface: 183.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.