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CHEMDIV-ZINC06858365

 MMsINC code: MMs01047783
Type: Neutral
Formula: C19H16ClN3O2S
SMILES:   Clc1ccccc1-c1nc(SC)c2Cc3c(Oc2n1)c(ncc3CO)C
InChI:   InChI=1/C19H16ClN3O2S/c1-10-16-13(11(9-24)8-21-10)7-14-18(25-16)22-17(23-19(14)26-2)12-5-3-4-6-15(12)20/h3-6,8,24H,7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.875 g/mol  logS: -6.52976  SlogP: 4.67749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143491  Sterimol/B1: 2.14144  Sterimol/B2: 2.48142  Sterimol/B3: 2.94239
  Sterimol/B4: 10.4349  Sterimol/L: 16.5737 
 
 Surface and Volume Properties
  Accessible surface: 605.382  Positive charged surface: 357.22  Negative charged surface: 241.892  Volume: 339.625
  Hydrophobic surface: 471.034  Hydrophilic surface: 134.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.