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PUBCHEM-ZINC06522311

 MMsINC code: MMs03780659
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc(ccc1)C1SC(=NC(=C1)c1cc(ccc1O)C)N
InChI:   InChI=1/C17H15ClN2OS/c1-10-5-6-15(21)13(7-10)14-9-16(22-17(19)20-14)11-3-2-4-12(18)8-11/h2-9,16,21H,1H3,(H2,19,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.11398  SlogP: 4.59322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142379  Sterimol/B1: 2.00624  Sterimol/B2: 4.64851  Sterimol/B3: 4.81361
  Sterimol/B4: 8.04106  Sterimol/L: 13.5344 
 
 Surface and Volume Properties
  Accessible surface: 544.283  Positive charged surface: 280.509  Negative charged surface: 263.774  Volume: 299.25
  Hydrophobic surface: 396.275  Hydrophilic surface: 148.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.