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CHEMBRIDGE-ZINC01109334

 MMsINC code: MMs00661254
Type: Neutral
Formula: C18H16ClNO5S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CC(OCC)=O)C1=O)cccc2
InChI:   InChI=1/C18H16ClNO5S/c1-2-25-16(22)10-20-12-6-4-3-5-11(12)18(24,17(20)23)9-13(21)14-7-8-15(19)26-14/h3-8,24H,2,9-10H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.847 g/mol  logS: -4.96961  SlogP: 3.0833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131866  Sterimol/B1: 2.19871  Sterimol/B2: 4.27172  Sterimol/B3: 4.5111
  Sterimol/B4: 9.99802  Sterimol/L: 15.9949 
 
 Surface and Volume Properties
  Accessible surface: 621.187  Positive charged surface: 315.24  Negative charged surface: 305.946  Volume: 336
  Hydrophobic surface: 488.312  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.