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PUBCHEM-ZINC02972719

 MMsINC code: MMs02970193
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)c1ccc(OC)cc1)c1cccnc1)CC
InChI:   InChI=1/C20H28N4O3S/c1-3-28(25,26)22-16-20(17-5-4-10-21-15-17)24-13-11-23(12-14-24)18-6-8-19(27-2)9-7-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -2.05483  SlogP: 1.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984875  Sterimol/B1: 2.43412  Sterimol/B2: 3.75848  Sterimol/B3: 4.57873
  Sterimol/B4: 10.9082  Sterimol/L: 18.9633 
 
 Surface and Volume Properties
  Accessible surface: 672.049  Positive charged surface: 476.471  Negative charged surface: 195.577  Volume: 382.5
  Hydrophobic surface: 537.241  Hydrophilic surface: 134.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02970194
PUBCHEM-ZINC02972719