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PUBCHEM-ZINC04877552

 MMsINC code: MMs03181041
Type: Neutral
Formula: C17H19N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C17H19N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h5-10,13-14H,1-4H2,(H,18,20)(H,19,21)(H,22,23)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=52.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.487 g/mol  logS: -3.8118  SlogP: 2.7734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07599  Sterimol/B1: 2.80702  Sterimol/B2: 2.82991  Sterimol/B3: 5.08581
  Sterimol/B4: 7.70331  Sterimol/L: 15.9635 
 
 Surface and Volume Properties
  Accessible surface: 606.872  Positive charged surface: 364.792  Negative charged surface: 242.079  Volume: 338.125
  Hydrophobic surface: 393.197  Hydrophilic surface: 213.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03181042
PUBCHEM-ZINC04877552