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NCID-ZINC06010024

 MMsINC code: MMs02516746
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(=O)(CCCOCN1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C15H18N2O4S/c1-12-10-17(15(19)16-14(12)18)11-21-8-5-9-22(20)13-6-3-2-4-7-13/h2-4,6-7,10H,5,8-9,11H2,1H3,(H,16,18,19)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -2.45843  SlogP: 1.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824287  Sterimol/B1: 2.03409  Sterimol/B2: 2.57265  Sterimol/B3: 4.87044
  Sterimol/B4: 7.21121  Sterimol/L: 15.7976 
 
 Surface and Volume Properties
  Accessible surface: 581.379  Positive charged surface: 365.554  Negative charged surface: 215.825  Volume: 295.75
  Hydrophobic surface: 401.385  Hydrophilic surface: 179.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.