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NCID-ZINC05812914

 MMsINC code: MMs02501850
Type: Neutral
Formula: C13H18N4O6S
SMILES:   S(C)C1=Nc2n(cnc2C(=O)N1C)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C13H18N4O6S/c1-16-11(22)6-10(15-13(16)24-2)17(4-14-6)12-9(21)8(20)7(19)5(3-18)23-12/h4-5,7-9,12,18-21H,3H2,1-2H3/t5-,7+,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.375 g/mol  logS: -1.45776  SlogP: -1.6129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128345  Sterimol/B1: 3.99118  Sterimol/B2: 4.14376  Sterimol/B3: 4.30837
  Sterimol/B4: 5.96745  Sterimol/L: 14.4301 
 
 Surface and Volume Properties
  Accessible surface: 551.18  Positive charged surface: 392.149  Negative charged surface: 159.031  Volume: 299.375
  Hydrophobic surface: 292.528  Hydrophilic surface: 258.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02501851
NCID-ZINC05812914