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CHEMBLOCK-ZINC04577992

 MMsINC code: MMs00558808
Type: Neutral
Formula: C20H31N3O3S
SMILES:   S(=O)(=O)(NCCN(CCCC)CCCC)c1c2c(nccc2)c(OC)cc1
InChI:   InChI=1/C20H31N3O3S/c1-4-6-14-23(15-7-5-2)16-13-22-27(24,25)19-11-10-18(26-3)20-17(19)9-8-12-21-20/h8-12,22H,4-7,13-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -3.84807  SlogP: 3.4239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131025  Sterimol/B1: 3.26342  Sterimol/B2: 3.60523  Sterimol/B3: 6.278
  Sterimol/B4: 9.5707  Sterimol/L: 17.6217 
 
 Surface and Volume Properties
  Accessible surface: 717.518  Positive charged surface: 519.982  Negative charged surface: 193.993  Volume: 386.5
  Hydrophobic surface: 568.642  Hydrophilic surface: 148.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00558809
CHEMBLOCK-ZINC04577992