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NCID-ZINC03869319

 MMsINC code: MMs02381142
Type: Neutral
Formula: C11H15N5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C
InChI:   InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.339 g/mol  logS: -2.1571  SlogP: -0.5138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825097  Sterimol/B1: 2.27001  Sterimol/B2: 3.01137  Sterimol/B3: 3.965
  Sterimol/B4: 6.1939  Sterimol/L: 15.5096 
 
 Surface and Volume Properties
  Accessible surface: 508.319  Positive charged surface: 375.107  Negative charged surface: 133.212  Volume: 256.125
  Hydrophobic surface: 239.826  Hydrophilic surface: 268.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02381143
NCID-ZINC03869319