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PUBCHEM-ZINC05889977

 MMsINC code: MMs03431211
Type: Neutral
Formula: C10H16N4O5S
SMILES:   S(C)C=1NC(N)=C(NC2OCC(O)C(O)C2O)C(=O)N=1
InChI:   InChI=1/C10H16N4O5S/c1-20-10-13-7(11)4(8(18)14-10)12-9-6(17)5(16)3(15)2-19-9/h3,5-6,9,12,15-17H,2H2,1H3,(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=76.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.327 g/mol  logS: -1.15764  SlogP: -3.0084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100748  Sterimol/B1: 1.969  Sterimol/B2: 3.2688  Sterimol/B3: 4.4121
  Sterimol/B4: 6.65253  Sterimol/L: 14.739 
 
 Surface and Volume Properties
  Accessible surface: 498.848  Positive charged surface: 342.241  Negative charged surface: 156.608  Volume: 251.5
  Hydrophobic surface: 181.144  Hydrophilic surface: 317.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.