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PUBCHEM-ZINC03871288

 MMsINC code: MMs03080362
Type: Neutral
Formula: C11H14N5O6PS
SMILES:   SCc1nc2c(ncnc2N)n1C1OC2C(OP(OC2)(O)=O)C1O
InChI:   InChI=1/C11H14N5O6PS/c12-9-6-10(14-3-13-9)16(5(2-24)15-6)11-7(17)8-4(21-11)1-20-23(18,19)22-8/h3-4,7-8,11,17,24H,1-2H2,(H,18,19)(H2,12,13,14)/t4-,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.302 g/mol  logS: -2.24066  SlogP: -1.0959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108852  Sterimol/B1: 2.32203  Sterimol/B2: 3.69283  Sterimol/B3: 3.97538
  Sterimol/B4: 9.03419  Sterimol/L: 13.9808 
 
 Surface and Volume Properties
  Accessible surface: 537.97  Positive charged surface: 345.798  Negative charged surface: 192.173  Volume: 283.75
  Hydrophobic surface: 175.545  Hydrophilic surface: 362.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03080363
PUBCHEM-ZINC03871288