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PUBCHEM-ZINC02851444

 MMsINC code: MMs02938562
Type: Neutral
Formula: C13H20N4O4S2
SMILES:   S(=O)(=O)(NNC(=S)NCCCOC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H20N4O4S2/c1-10(18)15-11-4-6-12(7-5-11)23(19,20)17-16-13(22)14-8-3-9-21-2/h4-7,17H,3,8-9H2,1-2H3,(H,15,18)(H2,14,16,22)

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Potential Energy
Epot(MMFF94)=73.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.459 g/mol  logS: -3.22014  SlogP: 0.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200475  Sterimol/B1: 2.66823  Sterimol/B2: 4.27728  Sterimol/B3: 4.61249
  Sterimol/B4: 5.09023  Sterimol/L: 21.792 
 
 Surface and Volume Properties
  Accessible surface: 632.844  Positive charged surface: 390.208  Negative charged surface: 242.637  Volume: 315.25
  Hydrophobic surface: 399.965  Hydrophilic surface: 232.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.