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NCID-ZINC01722532

 MMsINC code: MMs02346983
Type: Neutral
Formula: C16H12Cl3NO2S
SMILES:   Clc1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2SCC(N)C(O)=O
InChI:   InChI=1/C16H12Cl3NO2S/c17-7-1-2-9-10(3-7)15(23-6-13(20)16(21)22)11-4-8(18)5-12(19)14(9)11/h1-5,13,15H,6,20H2,(H,21,22)/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.702 g/mol  logS: -6.78917  SlogP: 4.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764124  Sterimol/B1: 3.52228  Sterimol/B2: 3.71045  Sterimol/B3: 4.71927
  Sterimol/B4: 8.12218  Sterimol/L: 14.4605 
 
 Surface and Volume Properties
  Accessible surface: 572.733  Positive charged surface: 208.929  Negative charged surface: 352.529  Volume: 311.75
  Hydrophobic surface: 408.351  Hydrophilic surface: 164.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.