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ENAMINE-ZINC03299942

 MMsINC code: MMs01357985
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(C1CCCCC1=O)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H18N2O4S/c1-20-12-8-7-10(9-13(12)21-2)15-17-18-16(22-15)23-14-6-4-3-5-11(14)19/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -6.04323  SlogP: 3.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242606  Sterimol/B1: 2.61775  Sterimol/B2: 3.02226  Sterimol/B3: 3.31901
  Sterimol/B4: 7.15652  Sterimol/L: 18.5001 
 
 Surface and Volume Properties
  Accessible surface: 586.871  Positive charged surface: 402.075  Negative charged surface: 184.796  Volume: 302.875
  Hydrophobic surface: 449.065  Hydrophilic surface: 137.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.