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ENAMINE-ZINC03235349

 MMsINC code: MMs01321445
Type: Tautomer
Formula: C17H11ClN6S
SMILES:   ClC=1C=Cc2nc(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.836 g/mol  logS: -6.75607  SlogP: 4.4342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028303  Sterimol/B1: 2.7081  Sterimol/B2: 3.84204  Sterimol/B3: 4.04348
  Sterimol/B4: 5.32976  Sterimol/L: 21.2236 
 
 Surface and Volume Properties
  Accessible surface: 603.864  Positive charged surface: 273.253  Negative charged surface: 324.768  Volume: 311.125
  Hydrophobic surface: 438.776  Hydrophilic surface: 165.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01321444
ENAMINE-ZINC03235349