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CHEMBRIDGE-ZINC02094978

 MMsINC code: MMs00702277
Type: Ionized
Formula: C8H16N5OS+
SMILES:   S=C1NC(CCCNC(=[NH2+])N)C(=O)N1C
InChI:   InChI=1/C8H15N5OS/c1-13-6(14)5(12-8(13)15)3-2-4-11-7(9)10/h5H,2-4H2,1H3,(H,12,15)(H4,9,10,11)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-68.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.316 g/mol  logS: -1.96914  SlogP: -2.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051387  Sterimol/B1: 3.08727  Sterimol/B2: 3.22454  Sterimol/B3: 4.05122
  Sterimol/B4: 5.21067  Sterimol/L: 15.0856 
 
 Surface and Volume Properties
  Accessible surface: 464.63  Positive charged surface: 339.751  Negative charged surface: 124.879  Volume: 215.25
  Hydrophobic surface: 180.215  Hydrophilic surface: 284.415
 
 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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Parent related molecule:


MMs00702276
CHEMBRIDGE-ZINC02094978