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PUBCHEM-ZINC06383200

 MMsINC code: MMs03698664
Type: Neutral
Formula: C14H14N4OS2
SMILES:   s1c2CCCCc2c2c1NC(=S)N(Cc1[nH]ncc1)C2=O
InChI:   InChI=1/C14H14N4OS2/c19-13-11-9-3-1-2-4-10(9)21-12(11)16-14(20)18(13)7-8-5-6-15-17-8/h5-6H,1-4,7H2,(H,15,17)(H,16,20)

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Potential Energy
Epot(MMFF94)=31.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -4.47755  SlogP: 2.96914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815546  Sterimol/B1: 3.18599  Sterimol/B2: 3.91828  Sterimol/B3: 4.06291
  Sterimol/B4: 5.22277  Sterimol/L: 14.4516 
 
 Surface and Volume Properties
  Accessible surface: 499.713  Positive charged surface: 315.418  Negative charged surface: 184.295  Volume: 275
  Hydrophobic surface: 335.749  Hydrophilic surface: 163.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.