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BACHEM-ZINC02574199

 MMsINC code: MMs00484474
Type: Neutral
Formula: C7H16N4OS
SMILES:   S(C(=O)C(N)CCCNC(N)=N)C
InChI:   InChI=1/C7H16N4OS/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.298 g/mol  logS: -1.38517  SlogP: -0.53343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431708  Sterimol/B1: 2.32832  Sterimol/B2: 3.01863  Sterimol/B3: 3.04629
  Sterimol/B4: 5.43615  Sterimol/L: 15.0067 
 
 Surface and Volume Properties
  Accessible surface: 439.9  Positive charged surface: 302.017  Negative charged surface: 137.883  Volume: 196.5
  Hydrophobic surface: 176.42  Hydrophilic surface: 263.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484475
BACHEM-ZINC02574199