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NCID-ZINC05045533

 MMsINC code: MMs02431121
Type: Neutral
Formula: C11H14ClN5O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CSC)C(O)C1O
InChI:   InChI=1/C11H14ClN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6+,7+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.784 g/mol  logS: -3.49313  SlogP: 0.1396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08488  Sterimol/B1: 2.24439  Sterimol/B2: 3.60928  Sterimol/B3: 4.12094
  Sterimol/B4: 6.23667  Sterimol/L: 15.4987 
 
 Surface and Volume Properties
  Accessible surface: 534.679  Positive charged surface: 329.752  Negative charged surface: 204.927  Volume: 269.25
  Hydrophobic surface: 294.872  Hydrophilic surface: 239.807
 
 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


MMs02431122
NCID-ZINC05045533