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CHEMBRIDGE-ZINC00120265

 MMsINC code: MMs00589346
Type: Tautomer
Formula: C17H15N3S2
SMILES:   s1c2c(nc1SCc1nc3c(n1CC)cccc3)cccc2
InChI:   InChI=1/C17H15N3S2/c1-2-20-14-9-5-3-7-12(14)18-16(20)11-21-17-19-13-8-4-6-10-15(13)22-17/h3-10H,2,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.46 g/mol  logS: -5.93377  SlogP: 5.491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469115  Sterimol/B1: 2.49872  Sterimol/B2: 3.50121  Sterimol/B3: 4.28179
  Sterimol/B4: 7.22807  Sterimol/L: 18.0088 
 
 Surface and Volume Properties
  Accessible surface: 560.757  Positive charged surface: 302.075  Negative charged surface: 258.683  Volume: 304.5
  Hydrophobic surface: 448.212  Hydrophilic surface: 112.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00589345
CHEMBRIDGE-ZINC00120265