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VITASM-ZINC04731641

 MMsINC code: MMs03961470
Type: Neutral
Formula: C13H17N3O2S3
SMILES:   s1c(nnc1SC(CC)C)NS(=O)(=O)Cc1ccccc1
InChI:   InChI=1/C13H17N3O2S3/c1-3-10(2)19-13-15-14-12(20-13)16-21(17,18)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=20.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.496 g/mol  logS: -5.4083  SlogP: 3.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392127  Sterimol/B1: 2.83969  Sterimol/B2: 4.47053  Sterimol/B3: 4.48896
  Sterimol/B4: 5.22552  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 579.717  Positive charged surface: 305.372  Negative charged surface: 274.345  Volume: 299.5
  Hydrophobic surface: 397.021  Hydrophilic surface: 182.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.