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PUBCHEM-ZINC03027766

 MMsINC code: MMs02982375
Type: Neutral
Formula: C16H19N3O5S3
SMILES:   s1cccc1CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1sccc1
InChI:   InChI=1/C16H19N3O5S3/c20-15(17-10-12-4-1-8-25-12)16(21)18-11-13-19(6-3-7-24-13)27(22,23)14-5-2-9-26-14/h1-2,4-5,8-9,13H,3,6-7,10-11H2,(H,17,20)(H,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.542 g/mol  logS: -3.55714  SlogP: 1.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061154  Sterimol/B1: 3.79479  Sterimol/B2: 4.47331  Sterimol/B3: 5.32354
  Sterimol/B4: 5.50983  Sterimol/L: 17.4309 
 
 Surface and Volume Properties
  Accessible surface: 650.635  Positive charged surface: 355.613  Negative charged surface: 295.022  Volume: 355.625
  Hydrophobic surface: 489.275  Hydrophilic surface: 161.36
 
 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.