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CHEMBRIDGE-ZINC00954172

 MMsINC code: MMs00648227
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1cc2OCCOc2cc1)C
InChI:   InChI=1/C19H19N3O2S/c1-11-2-4-13-16(8-11)25-19-17(13)18(20-10-21-19)22-12-3-5-14-15(9-12)24-7-6-23-14/h3,5,9-11H,2,4,6-8H2,1H3,(H,20,21,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -6.33788  SlogP: 4.33084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286064  Sterimol/B1: 2.42546  Sterimol/B2: 2.71475  Sterimol/B3: 3.54797
  Sterimol/B4: 8.37689  Sterimol/L: 17.3439 
 
 Surface and Volume Properties
  Accessible surface: 583.377  Positive charged surface: 407.9  Negative charged surface: 169.496  Volume: 324.625
  Hydrophobic surface: 471.097  Hydrophilic surface: 112.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.