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CHEMSTAR-ZINC04555436

 MMsINC code: MMs01118973
Type: Neutral
Formula: C16H11ClN6OS
SMILES:   Clc1ncccc1C(=O)Nc1cc(ccc1)C=1Sc2n(N=1)c(nn2)C
InChI:   InChI=1/C16H11ClN6OS/c1-9-20-21-16-23(9)22-15(25-16)10-4-2-5-11(8-10)19-14(24)12-6-3-7-18-13(12)17/h2-8H,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=116.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.824 g/mol  logS: -5.16525  SlogP: 3.20282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135982  Sterimol/B1: 2.70591  Sterimol/B2: 3.58457  Sterimol/B3: 4.70404
  Sterimol/B4: 5.92609  Sterimol/L: 18.5153 
 
 Surface and Volume Properties
  Accessible surface: 587.821  Positive charged surface: 284.307  Negative charged surface: 303.514  Volume: 312.875
  Hydrophobic surface: 454.417  Hydrophilic surface: 133.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.