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ENAMINE-ZINC03448644

 MMsINC code: MMs01448999
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H20N2O3S/c1-11-4-2-3-5-13(11)19-16(20)9-22-17(21)12-6-7-14-15(8-12)23-10-18-14/h6-8,10-11,13H,2-5,9H2,1H3,(H,19,20)/t11-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=54.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -4.2972  SlogP: 3.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366842  Sterimol/B1: 2.14198  Sterimol/B2: 2.43808  Sterimol/B3: 4.68573
  Sterimol/B4: 6.14638  Sterimol/L: 19.5121 
 
 Surface and Volume Properties
  Accessible surface: 592.108  Positive charged surface: 382.18  Negative charged surface: 209.928  Volume: 311.375
  Hydrophobic surface: 436.807  Hydrophilic surface: 155.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.