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NCID-ZINC01319414

 MMsINC code: MMs02218526
Type: Neutral
Formula: C11H8ClNO2S2
SMILES:   Clc1ccc(cc1O)/C(/C)=C/1\SC(=S)NC\1=O
InChI:   InChI=1/C11H8ClNO2S2/c1-5(9-10(15)13-11(16)17-9)6-2-3-7(12)8(14)4-6/h2-4,14H,1H3,(H,13,15,16)/b9-5+

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Potential Energy
Epot(MMFF94)=40.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.775 g/mol  logS: -4.73323  SlogP: 2.9245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122865  Sterimol/B1: 2.09204  Sterimol/B2: 2.68225  Sterimol/B3: 4.14679
  Sterimol/B4: 6.38634  Sterimol/L: 14.8356 
 
 Surface and Volume Properties
  Accessible surface: 460.185  Positive charged surface: 187.32  Negative charged surface: 272.865  Volume: 231.75
  Hydrophobic surface: 236.416  Hydrophilic surface: 223.769
 
 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.