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OTAVA-ZINC01917931

 MMsINC code: MMs02566953
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nncn1\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C20H15ClN4OS/c21-16-8-5-14(6-9-16)12-27-20-24-22-13-25(20)23-11-18-17-4-2-1-3-15(17)7-10-19(18)26/h1-11,13,26H,12H2/b23-11+

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Potential Energy
Epot(MMFF94)=104.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -7.52579  SlogP: 5.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259035  Sterimol/B1: 3.62896  Sterimol/B2: 3.63178  Sterimol/B3: 5.22022
  Sterimol/B4: 5.67099  Sterimol/L: 20.2411 
 
 Surface and Volume Properties
  Accessible surface: 649.333  Positive charged surface: 317.842  Negative charged surface: 320.42  Volume: 354.25
  Hydrophobic surface: 516.686  Hydrophilic surface: 132.647
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.