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ENAMINE-ZINC03315047

 MMsINC code: MMs01366365
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1
InChI:   InChI=1/C22H24N4O4S/c23-31(29,30)17-8-5-15(6-9-17)11-12-24-21(27)16-7-10-18-19(14-16)25-20-4-2-1-3-13-26(20)22(18)28/h5-10,14H,1-4,11-13H2,(H,24,27)(H2,23,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -4.92364  SlogP: 2.36627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022491  Sterimol/B1: 2.41337  Sterimol/B2: 4.31334  Sterimol/B3: 4.4636
  Sterimol/B4: 4.78979  Sterimol/L: 23.4052 
 
 Surface and Volume Properties
  Accessible surface: 711.528  Positive charged surface: 430.133  Negative charged surface: 281.395  Volume: 393.5
  Hydrophobic surface: 491.069  Hydrophilic surface: 220.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01366366
ENAMINE-ZINC03315047