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CHEMBLOCK-ZINC02503564

 MMsINC code: MMs00532459
Type: Neutral
Formula: C14H15N5O2S
SMILES:   S(CCOc1ccc(OC)cc1)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C14H15N5O2S/c1-20-9-2-4-10(5-3-9)21-6-7-22-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.373 g/mol  logS: -5.02232  SlogP: 2.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496217  Sterimol/B1: 2.37604  Sterimol/B2: 2.37796  Sterimol/B3: 3.64851
  Sterimol/B4: 5.15997  Sterimol/L: 20.3083 
 
 Surface and Volume Properties
  Accessible surface: 573.503  Positive charged surface: 412.677  Negative charged surface: 160.826  Volume: 285
  Hydrophobic surface: 329.791  Hydrophilic surface: 243.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.