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PUBCHEM-ZINC06001436

 MMsINC code: MMs03484098
Type: Neutral
Formula: C13H19ClN4O5S
SMILES:   Clc1ncnc2n(cnc12)C(SCC)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C13H19ClN4O5S/c1-2-24-13(10(23)9(22)8(21)6(20)3-19)18-5-17-7-11(14)15-4-16-12(7)18/h4-6,8-10,13,19-23H,2-3H2,1H3/t6-,8-,9-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.837 g/mol  logS: -2.59862  SlogP: -0.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13631  Sterimol/B1: 2.12654  Sterimol/B2: 4.40619  Sterimol/B3: 4.79176
  Sterimol/B4: 9.03761  Sterimol/L: 16.6865 
 
 Surface and Volume Properties
  Accessible surface: 575.557  Positive charged surface: 377.031  Negative charged surface: 198.526  Volume: 315
  Hydrophobic surface: 312.998  Hydrophilic surface: 262.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.