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PUBCHEM-ZINC06477036

 MMsINC code: MMs03756562
Type: Neutral
Formula: C9H11N5O4S
SMILES:   S=C1N=CN=C2N(NN=C12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C9H11N5O4S/c15-1-3-5(16)6(17)9(18-3)14-7-4(12-13-14)8(19)11-2-10-7/h2-3,5-6,9,13,15-17H,1H2/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.284 g/mol  logS: -2.15108  SlogP: -2.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147762  Sterimol/B1: 2.3732  Sterimol/B2: 4.35668  Sterimol/B3: 4.69711
  Sterimol/B4: 5.62042  Sterimol/L: 13.1516 
 
 Surface and Volume Properties
  Accessible surface: 451.892  Positive charged surface: 269.046  Negative charged surface: 182.846  Volume: 224
  Hydrophobic surface: 109.627  Hydrophilic surface: 342.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03756563
PUBCHEM-ZINC06477036