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ANALYTICONDISCOVERY-ZINC03839770

 MMsINC code: MMs00026774
Type: Neutral
Formula: C17H19N3O4S3
SMILES:   s1cccc1CC1NC(=O)C2N(CCC(NS(=O)(=O)c3sccc3)C2)C1=O
InChI:   InChI=1/C17H19N3O4S3/c21-16-14-9-11(19-27(23,24)15-4-2-8-26-15)5-6-20(14)17(22)13(18-16)10-12-3-1-7-25-12/h1-4,7-8,11,13-14,19H,5-6,9-10H2,(H,18,21)/t11-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=81.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.554 g/mol  logS: -3.76428  SlogP: 1.18857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806631  Sterimol/B1: 3.44642  Sterimol/B2: 3.5806  Sterimol/B3: 4.3391
  Sterimol/B4: 6.94874  Sterimol/L: 17.0673 
 
 Surface and Volume Properties
  Accessible surface: 618.402  Positive charged surface: 309.479  Negative charged surface: 308.923  Volume: 353.375
  Hydrophobic surface: 464.201  Hydrophilic surface: 154.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.