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PUBCHEM-ZINC06865175

 MMsINC code: MMs03883301
Type: Neutral
Formula: C10H14N5O4S+
SMILES:   [SH+]=C1N=C(Nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/p+1/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.319 g/mol  logS: -1.78514  SlogP: -2.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623832  Sterimol/B1: 2.96741  Sterimol/B2: 3.58535  Sterimol/B3: 3.62427
  Sterimol/B4: 6.44541  Sterimol/L: 13.4038 
 
 Surface and Volume Properties
  Accessible surface: 480.081  Positive charged surface: 319.826  Negative charged surface: 160.255  Volume: 244.125
  Hydrophobic surface: 148.075  Hydrophilic surface: 332.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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


MMs03883302
PUBCHEM-ZINC06865175