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PUBCHEM-ZINC06535871

 MMsINC code: MMs03786856
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S(=O)(=O)(N(CCCN)CCCN)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C20H23N3O4S/c21-9-3-11-23(12-4-10-22)28(26,27)14-7-8-17-18(13-14)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-8,13H,3-4,9-12,21-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.58482  SlogP: 1.1503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620923  Sterimol/B1: 2.74931  Sterimol/B2: 4.4557  Sterimol/B3: 5.30669
  Sterimol/B4: 6.78389  Sterimol/L: 18.6777 
 
 Surface and Volume Properties
  Accessible surface: 640.479  Positive charged surface: 397.596  Negative charged surface: 242.883  Volume: 366.375
  Hydrophobic surface: 398.977  Hydrophilic surface: 241.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03786857
PUBCHEM-ZINC06535871