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NCID-ZINC05045660

 MMsINC code: MMs02431224
Type: Neutral
Formula: C12H16ClN5O3S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CSCC)C(O)C1O
InChI:   InChI=1/C12H16ClN5O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(14)16-12(13)17-10(6)18/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,14,16,17)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.811 g/mol  logS: -3.82034  SlogP: 0.5297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0759441  Sterimol/B1: 2.39227  Sterimol/B2: 3.97298  Sterimol/B3: 3.98321
  Sterimol/B4: 6.75181  Sterimol/L: 16.4311 
 
 Surface and Volume Properties
  Accessible surface: 570.367  Positive charged surface: 374.73  Negative charged surface: 195.637  Volume: 286.75
  Hydrophobic surface: 311.954  Hydrophilic surface: 258.413
 
 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


MMs02431225
NCID-ZINC05045660