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CHEMDIV-ZINC04903545

 MMsINC code: MMs00962625
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c(ccc1C)-c1nc2n(c1Nc1cc3OCCOc3cc1)C(=CC(=N2)C)C
InChI:   InChI=1/C21H20N4O2S/c1-12-10-13(2)25-20(19(24-21(25)22-12)18-7-4-14(3)28-18)23-15-5-6-16-17(11-15)27-9-8-26-16/h4-7,10-11,23H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -6.18772  SlogP: 5.40162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116934  Sterimol/B1: 2.40761  Sterimol/B2: 3.14122  Sterimol/B3: 5.02783
  Sterimol/B4: 10.9046  Sterimol/L: 15.7987 
 
 Surface and Volume Properties
  Accessible surface: 653.828  Positive charged surface: 421.618  Negative charged surface: 232.21  Volume: 367.375
  Hydrophobic surface: 568.118  Hydrophilic surface: 85.71
 
 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.