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FDA-ZINC01846151

 MMsINC code: MMs01725687
Type: Neutral
Formula: C15H21N3O2S3
SMILES:   s1c(ccc1C(=O)N)-c1nc(sc1)SCC(O)CNC(C)(C)C
InChI:   InChI=1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.55 g/mol  logS: -4.84645  SlogP: 2.8116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203373  Sterimol/B1: 2.27058  Sterimol/B2: 2.9458  Sterimol/B3: 4.63373
  Sterimol/B4: 4.92765  Sterimol/L: 21.5405 
 
 Surface and Volume Properties
  Accessible surface: 635.646  Positive charged surface: 349.49  Negative charged surface: 286.156  Volume: 334.125
  Hydrophobic surface: 358.583  Hydrophilic surface: 277.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01725688
FDA-ZINC01846151