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NCID-ZINC01669581

 MMsINC code: MMs02305645
Type: Neutral
Formula: C8H12N5S+
SMILES:   S(C(C)C)c1nc(nc2[nH+]c[nH]c12)N
InChI:   InChI=1/C8H11N5S/c1-4(2)14-7-5-6(11-3-10-5)12-8(9)13-7/h3-4H,1-2H3,(H3,9,10,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.285 g/mol  logS: -3.75725  SlogP: 0.8547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779763  Sterimol/B1: 2.55687  Sterimol/B2: 3.31478  Sterimol/B3: 4.08421
  Sterimol/B4: 6.09579  Sterimol/L: 12.1075 
 
 Surface and Volume Properties
  Accessible surface: 413.21  Positive charged surface: 314.564  Negative charged surface: 98.6462  Volume: 192.5
  Hydrophobic surface: 137.323  Hydrophilic surface: 275.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02305646
NCID-ZINC01669581