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CHEMSTAR-ZINC02303463

 MMsINC code: MMs01080903
Type: Neutral
Formula: C15H8ClNO4S2
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=S)NC/1=O
InChI:   InChI=1/C15H8ClNO4S2/c16-10-3-1-7(5-9(10)14(19)20)11-4-2-8(21-11)6-12-13(18)17-15(22)23-12/h1-6H,(H,19,20)(H,17,18,22)/b12-6-

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Potential Energy
Epot(MMFF94)=45.3301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.817 g/mol  logS: -7.19438  SlogP: 3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.55191e-07  Sterimol/B1: 2.33203  Sterimol/B2: 2.33397  Sterimol/B3: 3.78327
  Sterimol/B4: 8.1247  Sterimol/L: 15.4856 
 
 Surface and Volume Properties
  Accessible surface: 549.312  Positive charged surface: 220.974  Negative charged surface: 328.338  Volume: 292.125
  Hydrophobic surface: 278.358  Hydrophilic surface: 270.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01080904
CHEMSTAR-ZINC02303463