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CHEMDIV-ZINC00427521

 MMsINC code: MMs00852281
Type: Tautomer
Formula: C18H14ClN3S
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1ccsc1
InChI:   InChI=1/C18H14ClN3S/c1-12-4-2-3-5-15(12)20-18-17(13-8-9-23-11-13)21-16-7-6-14(19)10-22(16)18/h2-11,20H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.85 g/mol  logS: -5.58753  SlogP: 5.83652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185122  Sterimol/B1: 2.30078  Sterimol/B2: 6.07331  Sterimol/B3: 6.48762
  Sterimol/B4: 7.48888  Sterimol/L: 12.6852 
 
 Surface and Volume Properties
  Accessible surface: 560.087  Positive charged surface: 238.406  Negative charged surface: 317.953  Volume: 310
  Hydrophobic surface: 533.015  Hydrophilic surface: 27.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00852280
CHEMDIV-ZINC00427521