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CHEMBLOCK-ZINC01423433

 MMsINC code: MMs00519675
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S1(=O)(=O)CC(Nc2c3ncccc3ccc2)C(O)C1
InChI:   InChI=1/C13H14N2O3S/c16-12-8-19(17,18)7-11(12)15-10-5-1-3-9-4-2-6-14-13(9)10/h1-6,11-12,15-16H,7-8H2/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=86.1196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -1.82735  SlogP: 0.8046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947189  Sterimol/B1: 2.55568  Sterimol/B2: 3.20906  Sterimol/B3: 4.79065
  Sterimol/B4: 7.30496  Sterimol/L: 13.4699 
 
 Surface and Volume Properties
  Accessible surface: 469.699  Positive charged surface: 275.366  Negative charged surface: 188.796  Volume: 241.375
  Hydrophobic surface: 327.733  Hydrophilic surface: 141.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.