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PUBCHEM-ZINC04734340

 MMsINC code: MMs03164024
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1cc(cc1)-c1nc2n(c1Nc1cc3OCCOc3cc1)C(=CC(=N2)C)C
InChI:   InChI=1/C20H18N4O2S/c1-12-9-13(2)24-19(18(23-20(24)21-12)14-5-8-27-11-14)22-15-3-4-16-17(10-15)26-7-6-25-16/h3-5,8-11,22H,6-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.90553  SlogP: 5.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114064  Sterimol/B1: 3.22191  Sterimol/B2: 3.31888  Sterimol/B3: 4.70504
  Sterimol/B4: 8.92641  Sterimol/L: 16.2421 
 
 Surface and Volume Properties
  Accessible surface: 611.884  Positive charged surface: 363.744  Negative charged surface: 245.419  Volume: 349
  Hydrophobic surface: 530.394  Hydrophilic surface: 81.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.