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NCID-ZINC04963088

 MMsINC code: MMs02419722
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(CO)C(OC)C1O
InChI:   InChI=1/C11H14N4O4S/c1-18-8-5(2-16)19-11(7(8)17)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,20)/t5-,7-,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.21319  SlogP: -0.6265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202882  Sterimol/B1: 2.41009  Sterimol/B2: 2.85658  Sterimol/B3: 5.40376
  Sterimol/B4: 5.97751  Sterimol/L: 13.1444 
 
 Surface and Volume Properties
  Accessible surface: 484.243  Positive charged surface: 329.455  Negative charged surface: 154.788  Volume: 249.125
  Hydrophobic surface: 222.246  Hydrophilic surface: 261.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.