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PUBCHEM-ZINC04826196

 MMsINC code: MMs03176119
Type: Neutral
Formula: C10H11N5O3S
SMILES:   S1C2C(OC(n3c4ncnc(N)c4nc13)C2O)CO
InChI:   InChI=1/C10H11N5O3S/c11-7-4-8(13-2-12-7)15-9-5(17)6(3(1-16)18-9)19-10(15)14-4/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.296 g/mol  logS: -2.9372  SlogP: -0.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136143  Sterimol/B1: 2.3902  Sterimol/B2: 3.16803  Sterimol/B3: 4.73032
  Sterimol/B4: 5.88851  Sterimol/L: 13.1343 
 
 Surface and Volume Properties
  Accessible surface: 445.785  Positive charged surface: 310.489  Negative charged surface: 135.296  Volume: 223.75
  Hydrophobic surface: 127.249  Hydrophilic surface: 318.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03176120
PUBCHEM-ZINC04826196