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IBS-ZINC02102449

MMsINC code: MMs01785357

Type: Neutral
Formula: C12H17N5O5S
SMILES:   S(CC)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C12H17N5O5S/c1-2-23-12-14-5-8(15-11(13)16-9(5)21)17(12)10-7(20)6(19)4(3-18)22-10/h4,6-7,10,18-20H,2-3H2,1H3,(H3,13,15,16,21)/t4-,6-,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.364 g/mol  logS: -2.61601  SlogP: -1.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120692  Sterimol/B1: 2.55555  Sterimol/B2: 3.71484  Sterimol/B3: 4.56857
  Sterimol/B4: 9.39297  Sterimol/L: 13.4289 
 
 Surface and Volume Properties
  Accessible surface: 552.385  Positive charged surface: 393.837  Negative charged surface: 158.548  Volume: 282.375
  Hydrophobic surface: 196.505  Hydrophilic surface: 355.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs01785358
IBS-ZINC02102449