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PUBCHEM-ZINC06200506

 MMsINC code: MMs03607929
Type: Neutral
Formula: C13H18N4O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNS(=O)(=O)C
InChI:   InChI=1/C13H18N4O2S2/c1-21(18,19)17-7-6-14-12-11-9-4-2-3-5-10(9)20-13(11)16-8-15-12/h8,17H,2-7H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=31.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.445 g/mol  logS: -3.55766  SlogP: 1.53114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404517  Sterimol/B1: 2.40654  Sterimol/B2: 2.9887  Sterimol/B3: 4.36221
  Sterimol/B4: 8.35104  Sterimol/L: 15.3156 
 
 Surface and Volume Properties
  Accessible surface: 547.03  Positive charged surface: 353.216  Negative charged surface: 188.401  Volume: 283.75
  Hydrophobic surface: 371.876  Hydrophilic surface: 175.154
 
 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: no related molecules available.