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NCID-ZINC01682715

 MMsINC code: MMs02316379
Type: Neutral
Formula: C10H9ClN7S2+
SMILES:   Clc1nc(SC)nc(Sc2nc(nc3[nH+]c[nH]c23)N)c1
InChI:   InChI=1/C10H8ClN7S2/c1-19-10-15-4(11)2-5(16-10)20-8-6-7(14-3-13-6)17-9(12)18-8/h2-3H,1H3,(H3,12,13,14,17,18)/p+1

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Potential Energy
Epot(MMFF94)=-47.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.816 g/mol  logS: -6.8095  SlogP: 1.6707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261302  Sterimol/B1: 2.85857  Sterimol/B2: 3.6043  Sterimol/B3: 3.71976
  Sterimol/B4: 6.87934  Sterimol/L: 14.3059 
 
 Surface and Volume Properties
  Accessible surface: 508.904  Positive charged surface: 278.829  Negative charged surface: 230.075  Volume: 258
  Hydrophobic surface: 201.798  Hydrophilic surface: 307.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs02316380
NCID-ZINC01682715