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ASINEX-ZINC02500777

 MMsINC code: MMs00273642
Type: Neutral
Formula: C11H13N3O3S3
SMILES:   S1CCN=C1SCC(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C11H13N3O3S3/c12-20(16,17)9-3-1-8(2-4-9)14-10(15)7-19-11-13-5-6-18-11/h1-4H,5-7H2,(H,14,15)(H2,12,16,17)

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Potential Energy
Epot(MMFF94)=31.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.441 g/mol  logS: -4.48422  SlogP: 1.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219023  Sterimol/B1: 3.03269  Sterimol/B2: 3.07796  Sterimol/B3: 3.14738
  Sterimol/B4: 4.81241  Sterimol/L: 18.4451 
 
 Surface and Volume Properties
  Accessible surface: 544.27  Positive charged surface: 304.404  Negative charged surface: 239.866  Volume: 267.375
  Hydrophobic surface: 272.434  Hydrophilic surface: 271.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00273643
ASINEX-ZINC02500777