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ENAMINE-ZINC02645749

 MMsINC code: MMs01272013
Type: Neutral
Formula: C18H14ClNO4S
SMILES:   Clc1ccc(SCc2c3c(oc2C(OCC(=O)N)=O)cccc3)cc1
InChI:   InChI=1/C18H14ClNO4S/c19-11-5-7-12(8-6-11)25-10-14-13-3-1-2-4-15(13)24-17(14)18(22)23-9-16(20)21/h1-8H,9-10H2,(H2,20,21)

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Potential Energy
Epot(MMFF94)=67.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.832 g/mol  logS: -7.16701  SlogP: 4.287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632553  Sterimol/B1: 2.64621  Sterimol/B2: 3.66592  Sterimol/B3: 4.09095
  Sterimol/B4: 11.3483  Sterimol/L: 16.4911 
 
 Surface and Volume Properties
  Accessible surface: 623.517  Positive charged surface: 313.057  Negative charged surface: 305.74  Volume: 322.875
  Hydrophobic surface: 438.961  Hydrophilic surface: 184.556
 
 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.