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PUBCHEM-ZINC05889480

 MMsINC code: MMs03430983
Type: Neutral
Formula: C16H15N3O2S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NCc2ccccc2)cc1
InChI:   InChI=1/C16H15N3O2S2/c20-23(21,19-16-17-10-11-22-16)15-8-6-14(7-9-15)18-12-13-4-2-1-3-5-13/h1-11,18H,12H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=47.9435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -4.08245  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602474  Sterimol/B1: 2.81841  Sterimol/B2: 3.92547  Sterimol/B3: 4.63566
  Sterimol/B4: 5.60017  Sterimol/L: 16.4298 
 
 Surface and Volume Properties
  Accessible surface: 572.425  Positive charged surface: 308.503  Negative charged surface: 263.922  Volume: 302.375
  Hydrophobic surface: 439.335  Hydrophilic surface: 133.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.