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ENAMINE-ZINC06417515

 MMsINC code: MMs01663031
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1c2CCCCc2cc1C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C17H19N3O3S/c1-10-16(22)13(12(9-21)7-18-10)8-19-20-17(23)15-6-11-4-2-3-5-14(11)24-15/h6-8,21-22H,2-5,9H2,1H3,(H,20,23)/b19-8+

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Potential Energy
Epot(MMFF94)=85.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -2.89795  SlogP: 2.55846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106274  Sterimol/B1: 2.0913  Sterimol/B2: 2.83738  Sterimol/B3: 3.06484
  Sterimol/B4: 8.58645  Sterimol/L: 17.8634 
 
 Surface and Volume Properties
  Accessible surface: 601.241  Positive charged surface: 427.416  Negative charged surface: 173.825  Volume: 317.75
  Hydrophobic surface: 438.036  Hydrophilic surface: 163.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.