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CHEMBRIDGE-ZINC00611993

 MMsINC code: MMs00633541
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1cc(NC(=O)C(Sc2[nH]c3c(n2)cccc3)C)ccc1
InChI:   InChI=1/C16H14ClN3OS/c1-10(15(21)18-12-6-4-5-11(17)9-12)22-16-19-13-7-2-3-8-14(13)20-16/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -6.48565  SlogP: 4.3356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179282  Sterimol/B1: 2.42593  Sterimol/B2: 3.52232  Sterimol/B3: 3.8031
  Sterimol/B4: 4.85489  Sterimol/L: 18.6763 
 
 Surface and Volume Properties
  Accessible surface: 572.354  Positive charged surface: 284.428  Negative charged surface: 287.927  Volume: 294.625
  Hydrophobic surface: 437.561  Hydrophilic surface: 134.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.