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ENAMINE-ZINC03235349

 MMsINC code: MMs01321444
Type: Neutral
Formula: C17H12ClN6S+
SMILES:   ClC=1C=Cc2[nH+]c(cn2C=1)CSc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C17H11ClN6S/c18-10-5-6-14-19-11(8-24(14)7-10)9-25-17-21-16-15(22-23-17)12-3-1-2-4-13(12)20-16/h1-8H,9H2,(H,20,21,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.844 g/mol  logS: -6.73168  SlogP: 3.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323836  Sterimol/B1: 2.71134  Sterimol/B2: 3.50833  Sterimol/B3: 4.08442
  Sterimol/B4: 5.09599  Sterimol/L: 21.1893 
 
 Surface and Volume Properties
  Accessible surface: 606.539  Positive charged surface: 329.261  Negative charged surface: 272.64  Volume: 317.5
  Hydrophobic surface: 406.206  Hydrophilic surface: 200.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01321445
ENAMINE-ZINC03235349