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PUBCHEM-ZINC02031040

 MMsINC code: MMs02858933
Type: Neutral
Formula: C17H26N4O3S2
SMILES:   S(S\C(=C(\N(Cc1cnc(nc1N)C)C=O)/C)\CCO)CC1OCCC1
InChI:   InChI=1/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.552 g/mol  logS: -3.36295  SlogP: 2.76632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10201  Sterimol/B1: 3.56388  Sterimol/B2: 4.31638  Sterimol/B3: 4.76975
  Sterimol/B4: 8.11791  Sterimol/L: 15.1284 
 
 Surface and Volume Properties
  Accessible surface: 596.106  Positive charged surface: 411.235  Negative charged surface: 184.872  Volume: 372
  Hydrophobic surface: 407.288  Hydrophilic surface: 188.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.