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PUBCHEM-ZINC00512882

 MMsINC code: MMs02696634
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N=C1N(CCO)CCO
InChI:   InChI=1/C14H16N2O4S/c17-6-4-16(5-7-18)14-15-13(20)12(21-14)9-10-2-1-3-11(19)8-10/h1-3,8-9,17-19H,4-7H2/b12-9-

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Potential Energy
Epot(MMFF94)=79.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -2.31241  SlogP: 0.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689877  Sterimol/B1: 3.48193  Sterimol/B2: 3.90209  Sterimol/B3: 5.04185
  Sterimol/B4: 5.12188  Sterimol/L: 14.8297 
 
 Surface and Volume Properties
  Accessible surface: 533.362  Positive charged surface: 362.81  Negative charged surface: 170.552  Volume: 276.625
  Hydrophobic surface: 307.032  Hydrophilic surface: 226.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.