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CHEMDIV-ZINC06877728

 MMsINC code: MMs01053225
Type: Neutral
Formula: C17H13ClN4OS
SMILES:   Clc1ccc(cc1)-c1oc(C)c(n1)CSc1[nH]c2cccnc2n1
InChI:   InChI=1/C17H13ClN4OS/c1-10-14(20-16(23-10)11-4-6-12(18)7-5-11)9-24-17-21-13-3-2-8-19-15(13)22-17/h2-8H,9H2,1H3,(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.837 g/mol  logS: -7.87533  SlogP: 5.13342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341139  Sterimol/B1: 2.15317  Sterimol/B2: 3.66457  Sterimol/B3: 3.77088
  Sterimol/B4: 8.0693  Sterimol/L: 20.3356 
 
 Surface and Volume Properties
  Accessible surface: 609.106  Positive charged surface: 324.143  Negative charged surface: 284.962  Volume: 314.5
  Hydrophobic surface: 472.556  Hydrophilic surface: 136.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.