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IBS-ZINC04687500

 MMsINC code: MMs01888807
Type: Neutral
Formula: C17H21N5O2S
SMILES:   S=C(Nc1ccc(OC)cc1OC)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C17H21N5O2S/c1-23-13-4-5-14(15(12-13)24-2)20-17(25)22-10-8-21(9-11-22)16-18-6-3-7-19-16/h3-7,12H,8-11H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -4.25173  SlogP: 2.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044208  Sterimol/B1: 2.06158  Sterimol/B2: 2.54578  Sterimol/B3: 4.93585
  Sterimol/B4: 8.04398  Sterimol/L: 19.1772 
 
 Surface and Volume Properties
  Accessible surface: 616.766  Positive charged surface: 491.548  Negative charged surface: 125.218  Volume: 334.375
  Hydrophobic surface: 511.583  Hydrophilic surface: 105.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.