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PUBCHEM-ZINC06536291

 MMsINC code: MMs03787188
Type: Neutral
Formula: C18H18N4O2S
SMILES:   s1nc2CC(CCc2n1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C18H18N4O2S/c23-18(24)15-8-11-10-3-1-2-4-12(10)19-17(11)16(20-15)9-5-6-13-14(7-9)22-25-21-13/h1-4,9,15-16,19-20H,5-8H2,(H,23,24)/t9-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -3.03936  SlogP: 2.55991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102644  Sterimol/B1: 3.42429  Sterimol/B2: 3.7263  Sterimol/B3: 3.98792
  Sterimol/B4: 8.5971  Sterimol/L: 15.9099 
 
 Surface and Volume Properties
  Accessible surface: 561.36  Positive charged surface: 376.568  Negative charged surface: 179.476  Volume: 315.375
  Hydrophobic surface: 347.62  Hydrophilic surface: 213.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.