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PUBCHEM-ZINC03016135

 MMsINC code: MMs02980079
Type: Neutral
Formula: C18H21N3O5S2
SMILES:   s1cccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C18H21N3O5S2/c22-17(19-12-14-6-4-11-27-14)18(23)20-13-16-21(9-5-10-26-16)28(24,25)15-7-2-1-3-8-15/h1-4,6-8,11,16H,5,9-10,12-13H2,(H,19,22)(H,20,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=95.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.514 g/mol  logS: -3.59213  SlogP: 1.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811768  Sterimol/B1: 2.25862  Sterimol/B2: 3.68652  Sterimol/B3: 3.91376
  Sterimol/B4: 9.92756  Sterimol/L: 17.5929 
 
 Surface and Volume Properties
  Accessible surface: 662.572  Positive charged surface: 385.381  Negative charged surface: 277.191  Volume: 365.125
  Hydrophobic surface: 542.81  Hydrophilic surface: 119.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.