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NCID-ZINC01682713

 MMsINC code: MMs02316376
Type: Tautomer
Formula: C10H8BrN7S2
SMILES:   Brc1cnc(SC)nc1Sc1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H8BrN7S2/c1-19-10-13-2-4(11)7(18-10)20-8-5-6(15-3-14-5)16-9(12)17-8/h2-3H,1H3,(H3,12,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.259 g/mol  logS: -6.87873  SlogP: 2.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047792  Sterimol/B1: 2.37437  Sterimol/B2: 2.37563  Sterimol/B3: 3.30813
  Sterimol/B4: 8.32361  Sterimol/L: 14.1952 
 
 Surface and Volume Properties
  Accessible surface: 503.954  Positive charged surface: 296.129  Negative charged surface: 207.825  Volume: 271
  Hydrophobic surface: 287.551  Hydrophilic surface: 216.403
 
 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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Parent related molecule:


MMs02316375
NCID-ZINC01682713