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ENAMINE-ZINC03569231

 MMsINC code: MMs01513025
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)Nc1ccc(cc1C)C)=O
InChI:   InChI=1/C17H19N3O3S/c1-4-7-18-17-20-14(10-24-17)16(22)23-9-15(21)19-13-6-5-11(2)8-12(13)3/h4-6,8,10H,1,7,9H2,2-3H3,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=70.4824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.31441  SlogP: 3.15334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169954  Sterimol/B1: 2.42744  Sterimol/B2: 2.95204  Sterimol/B3: 3.02575
  Sterimol/B4: 8.5658  Sterimol/L: 19.0757 
 
 Surface and Volume Properties
  Accessible surface: 653.858  Positive charged surface: 378.301  Negative charged surface: 275.557  Volume: 325.125
  Hydrophobic surface: 466.518  Hydrophilic surface: 187.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.