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IFLAB-ZINC04249113

 MMsINC code: MMs02029746
Type: Neutral
Formula: C15H13N3O2S3
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nc2SCCn2c1
InChI:   InChI=1/C15H13N3O2S3/c19-23(20,14-5-2-7-21-14)17-12-4-1-3-11(9-12)13-10-18-6-8-22-15(18)16-13/h1-5,7,9-10,17H,6,8H2

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Potential Energy
Epot(MMFF94)=59.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.486 g/mol  logS: -5.67712  SlogP: 3.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116283  Sterimol/B1: 2.12523  Sterimol/B2: 2.88253  Sterimol/B3: 5.3987
  Sterimol/B4: 8.20934  Sterimol/L: 15.2654 
 
 Surface and Volume Properties
  Accessible surface: 563.751  Positive charged surface: 279.514  Negative charged surface: 284.237  Volume: 302.625
  Hydrophobic surface: 386.068  Hydrophilic surface: 177.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.