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ENAMINE-ZINC04924976

 MMsINC code: MMs01564973
Type: Neutral
Formula: C13H11NO3S2
SMILES:   s1cccc1/C(=C\c1sccc1)/C(OCC(=O)N)=O
InChI:   InChI=1/C13H11NO3S2/c14-12(15)8-17-13(16)10(11-4-2-6-19-11)7-9-3-1-5-18-9/h1-7H,8H2,(H2,14,15)/b10-7+

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Potential Energy
Epot(MMFF94)=91.5106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.367 g/mol  logS: -3.94182  SlogP: 2.3787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333866  Sterimol/B1: 3.19357  Sterimol/B2: 3.30226  Sterimol/B3: 3.8913
  Sterimol/B4: 6.64424  Sterimol/L: 15.2056 
 
 Surface and Volume Properties
  Accessible surface: 497.736  Positive charged surface: 266.959  Negative charged surface: 230.777  Volume: 250.5
  Hydrophobic surface: 349.376  Hydrophilic surface: 148.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.