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PUBCHEM-ZINC06320741

 MMsINC code: MMs03672238
Type: Neutral
Formula: C10H13N4O4S+
SMILES:   [SH+]=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/p+1/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.304 g/mol  logS: -1.73421  SlogP: -2.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11038  Sterimol/B1: 2.44461  Sterimol/B2: 2.77003  Sterimol/B3: 4.6593
  Sterimol/B4: 5.73775  Sterimol/L: 14.0445 
 
 Surface and Volume Properties
  Accessible surface: 464.371  Positive charged surface: 324.105  Negative charged surface: 140.267  Volume: 233.125
  Hydrophobic surface: 190.098  Hydrophilic surface: 274.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03672239
PUBCHEM-ZINC06320741