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NCID-ZINC05606964

 MMsINC code: MMs02479862
Type: Neutral
Formula: C10H13FN6O6S
SMILES:   S(OCC1(F)OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)(=O)N
InChI:   InChI=1/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/t5-,6+,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.314 g/mol  logS: -1.99652  SlogP: -1.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045602  Sterimol/B1: 2.097  Sterimol/B2: 2.58955  Sterimol/B3: 4.12004
  Sterimol/B4: 5.56713  Sterimol/L: 16.5111 
 
 Surface and Volume Properties
  Accessible surface: 526.8  Positive charged surface: 346.492  Negative charged surface: 180.307  Volume: 267.75
  Hydrophobic surface: 132.29  Hydrophilic surface: 394.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02479863
NCID-ZINC05606964