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IFLAB-ZINC04370287

 MMsINC code: MMs02048454
Type: Neutral
Formula: C19H20N6O3S
SMILES:   S(CC(=O)N1CCN(CC1)Cc1cc2OCOc2cc1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C19H20N6O3S/c26-16(9-29-19-17-18(21-10-20-17)22-11-23-19)25-5-3-24(4-6-25)8-13-1-2-14-15(7-13)28-12-27-14/h1-2,7,10-11H,3-6,8-9,12H2,(H,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.474 g/mol  logS: -4.64091  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283568  Sterimol/B1: 2.74863  Sterimol/B2: 4.04079  Sterimol/B3: 4.88831
  Sterimol/B4: 6.91608  Sterimol/L: 19.4126 
 
 Surface and Volume Properties
  Accessible surface: 667.702  Positive charged surface: 503.529  Negative charged surface: 164.173  Volume: 364.125
  Hydrophobic surface: 428.269  Hydrophilic surface: 239.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02048455
IFLAB-ZINC04370287