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BACHEM-ZINC02574199

 MMsINC code: MMs00484475
Type: Ionized
Formula: C7H17N4OS+
SMILES:   S(C(=O)C(N)CCCNC(=[NH2+])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)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-49.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.306 g/mol  logS: -1.36078  SlogP: -2.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404496  Sterimol/B1: 2.18134  Sterimol/B2: 2.91484  Sterimol/B3: 3.28379
  Sterimol/B4: 5.50408  Sterimol/L: 15.1845 
 
 Surface and Volume Properties
  Accessible surface: 450.464  Positive charged surface: 330.17  Negative charged surface: 120.295  Volume: 200.875
  Hydrophobic surface: 183.268  Hydrophilic surface: 267.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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MMs00484474
BACHEM-ZINC02574199