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ENAMINE-ZINC01961222

MMsINC code: MMs01246719

Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NCC(C)C)C2=O)C
InChI:   InChI=1/C17H23N3O2S/c1-10(2)7-18-14(21)8-20-9-19-16-15(17(20)22)12-5-4-11(3)6-13(12)23-16/h9-11H,4-8H2,1-3H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.4541  SlogP: 2.76064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398032  Sterimol/B1: 2.8482  Sterimol/B2: 3.26351  Sterimol/B3: 3.71924
  Sterimol/B4: 6.50445  Sterimol/L: 18.1302 
 
 Surface and Volume Properties
  Accessible surface: 595.777  Positive charged surface: 413.005  Negative charged surface: 182.772  Volume: 319.625
  Hydrophobic surface: 429.198  Hydrophilic surface: 166.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.