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CHEMDIV-ZINC02927781

 MMsINC code: MMs00892744
Type: Neutral
Formula: C20H22N4O2S
SMILES:   s1c2nc(nc(N3CCN(CC3)Cc3cc4OCOc4cc3)c2cc1C)C
InChI:   InChI=1/C20H22N4O2S/c1-13-9-16-19(21-14(2)22-20(16)27-13)24-7-5-23(6-8-24)11-15-3-4-17-18(10-15)26-12-25-17/h3-4,9-10H,5-8,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -4.86675  SlogP: 3.62544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100298  Sterimol/B1: 1.969  Sterimol/B2: 4.17639  Sterimol/B3: 4.52047
  Sterimol/B4: 9.64362  Sterimol/L: 17.018 
 
 Surface and Volume Properties
  Accessible surface: 639.762  Positive charged surface: 434.737  Negative charged surface: 200.568  Volume: 353.25
  Hydrophobic surface: 526.76  Hydrophilic surface: 113.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00892745
CHEMDIV-ZINC02927781