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IFLAB-ZINC00958065

 MMsINC code: MMs01982451
Type: Neutral
Formula: C21H18ClNO4S
SMILES:   Clc1ccc(cc1)-c1csc(NC(=O)c2cc(OC)ccc2)c1C(OCC)=O
InChI:   InChI=1/C21H18ClNO4S/c1-3-27-21(25)18-17(13-7-9-15(22)10-8-13)12-28-20(18)23-19(24)14-5-4-6-16(11-14)26-2/h4-12H,3H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=100.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.897 g/mol  logS: -7.23987  SlogP: 5.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373802  Sterimol/B1: 2.08591  Sterimol/B2: 2.51778  Sterimol/B3: 4.97352
  Sterimol/B4: 9.10251  Sterimol/L: 20.9123 
 
 Surface and Volume Properties
  Accessible surface: 678.926  Positive charged surface: 355.039  Negative charged surface: 323.887  Volume: 368.875
  Hydrophobic surface: 589.183  Hydrophilic surface: 89.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.