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ENAMINE-ZINC06651819

 MMsINC code: MMs01692452
Type: Neutral
Formula: C13H14N2O3S
SMILES:   S(Cc1occc1)CCNC(=O)C=1C=CC(=O)NC=1
InChI:   InChI=1/C13H14N2O3S/c16-12-4-3-10(8-15-12)13(17)14-5-7-19-9-11-2-1-6-18-11/h1-4,6,8H,5,7,9H2,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=47.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.332 g/mol  logS: -3.38385  SlogP: 1.4653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208628  Sterimol/B1: 2.98491  Sterimol/B2: 3.49806  Sterimol/B3: 3.71773
  Sterimol/B4: 4.37937  Sterimol/L: 18.7533 
 
 Surface and Volume Properties
  Accessible surface: 527.837  Positive charged surface: 283.485  Negative charged surface: 244.352  Volume: 253.5
  Hydrophobic surface: 355.738  Hydrophilic surface: 172.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.