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PUBCHEM-ZINC02137069

 MMsINC code: MMs02875733
Type: Neutral
Formula: C14H16N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1
InChI:   InChI=1/C14H16N4O3S3/c1-9(2)12(19)17-13(22)16-10-3-5-11(6-4-10)24(20,21)18-14-15-7-8-23-14/h3-9H,1-2H3,(H,15,18)(H2,16,17,19,22)

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Potential Energy
Epot(MMFF94)=95.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.505 g/mol  logS: -4.59457  SlogP: 2.4129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342017  Sterimol/B1: 2.92708  Sterimol/B2: 4.29724  Sterimol/B3: 4.41282
  Sterimol/B4: 5.6312  Sterimol/L: 18.168 
 
 Surface and Volume Properties
  Accessible surface: 593.332  Positive charged surface: 333.1  Negative charged surface: 260.232  Volume: 317.25
  Hydrophobic surface: 336.939  Hydrophilic surface: 256.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.