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CHEMBRIDGE-ZINC00434026

MMsINC code: MMs00613783

Type: Neutral
Formula: C17H17NO3S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C17H17NO3S/c1-11-12(2)22-16(15(11)17(20)21-3)18-14(19)10-9-13-7-5-4-6-8-13/h4-10H,1-3H3,(H,18,19)/b10-9+

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Potential Energy
Epot(MMFF94)=79.0733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.393 g/mol  logS: -4.68129  SlogP: 3.80344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011948  Sterimol/B1: 2.99891  Sterimol/B2: 3.15144  Sterimol/B3: 5.35501
  Sterimol/B4: 5.92912  Sterimol/L: 17.0909 
 
 Surface and Volume Properties
  Accessible surface: 583.266  Positive charged surface: 328.514  Negative charged surface: 254.751  Volume: 302.125
  Hydrophobic surface: 509.808  Hydrophilic surface: 73.458
 
 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.