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PUBCHEM-ZINC06017626

 MMsINC code: MMs03493492
Type: Neutral
Formula: C27H30FN5O2S
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CCN1CCN(CC1)c1ccc(F)cc1)c1ccc(c
c1)C
InChI:   InChI=1/C27H30FN5O2S/c1-20-3-10-24(11-4-20)36(34,35)30-22-7-12-26-25(19-22)29-27(31(26)2)13-14-32-15-17-33(18-16-32)23-8-5-21(28)6-9-23/h3-12,19,30H,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.634 g/mol  logS: -5.76466  SlogP: 4.54549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061668  Sterimol/B1: 2.07009  Sterimol/B2: 3.4243  Sterimol/B3: 4.86933
  Sterimol/B4: 10.1548  Sterimol/L: 22.7498 
 
 Surface and Volume Properties
  Accessible surface: 819.325  Positive charged surface: 518.278  Negative charged surface: 301.047  Volume: 473.25
  Hydrophobic surface: 701.636  Hydrophilic surface: 117.689
 
 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


MMs03493493
PUBCHEM-ZINC06017626