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IFLAB-ZINC05253012

 MMsINC code: MMs02084291
Type: Neutral
Formula: C17H19N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCc2c1cc(NC(=O)C(=O)NCCO)cc2
InChI:   InChI=1/C17H19N3O5S2/c21-9-7-18-16(22)17(23)19-13-6-5-12-3-1-8-20(14(12)11-13)27(24,25)15-4-2-10-26-15/h2,4-6,10-11,21H,1,3,7-9H2,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.487 g/mol  logS: -3.64507  SlogP: 0.93657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582836  Sterimol/B1: 2.27682  Sterimol/B2: 2.57468  Sterimol/B3: 5.24605
  Sterimol/B4: 9.68  Sterimol/L: 16.8027 
 
 Surface and Volume Properties
  Accessible surface: 630.22  Positive charged surface: 380.606  Negative charged surface: 249.614  Volume: 346
  Hydrophobic surface: 434.304  Hydrophilic surface: 195.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.