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IBS-ZINC00530686

 MMsINC code: MMs01747630
Type: Neutral
Formula: C10H7ClN4S
SMILES:   Clc1ccc(cc1)-c1n2N=C(Sc2nn1)C
InChI:   InChI=1/C10H7ClN4S/c1-6-14-15-9(12-13-10(15)16-6)7-2-4-8(11)5-3-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.713 g/mol  logS: -5.07497  SlogP: 2.8857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129282  Sterimol/B1: 2.14511  Sterimol/B2: 2.54215  Sterimol/B3: 2.92844
  Sterimol/B4: 6.20652  Sterimol/L: 13.6137 
 
 Surface and Volume Properties
  Accessible surface: 425.939  Positive charged surface: 170.394  Negative charged surface: 255.545  Volume: 208.375
  Hydrophobic surface: 349.933  Hydrophilic surface: 76.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.