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ENAMINE-ZINC05017975

 MMsINC code: MMs01575394
Type: Neutral
Formula: C13H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NC2CCCC2)[nH]n1
InChI:   InChI=1/C13H16N4OS2/c18-11(14-9-4-1-2-5-9)8-20-13-15-12(16-17-13)10-6-3-7-19-10/h3,6-7,9H,1-2,4-5,8H2,(H,14,18)(H,15,16,17)

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Potential Energy
Epot(MMFF94)=43.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.43 g/mol  logS: -5.04322  SlogP: 2.6841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270544  Sterimol/B1: 3.17893  Sterimol/B2: 3.54659  Sterimol/B3: 3.63852
  Sterimol/B4: 6.82563  Sterimol/L: 17.5417 
 
 Surface and Volume Properties
  Accessible surface: 558.178  Positive charged surface: 334.718  Negative charged surface: 223.46  Volume: 277.875
  Hydrophobic surface: 400.4  Hydrophilic surface: 157.778
 
 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.