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PUBCHEM-ZINC05192432

 MMsINC code: MMs03222493
Type: Ionized
Formula: C12H23N4O2S+
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCC[NH3+]
InChI:   InChI=1/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/p+1/t8-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=13.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.408 g/mol  logS: -1.22066  SlogP: -0.9297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294692  Sterimol/B1: 2.31204  Sterimol/B2: 2.87639  Sterimol/B3: 3.57261
  Sterimol/B4: 6.06176  Sterimol/L: 18.1285 
 
 Surface and Volume Properties
  Accessible surface: 558.057  Positive charged surface: 449.809  Negative charged surface: 108.249  Volume: 274.125
  Hydrophobic surface: 286.032  Hydrophilic surface: 272.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs03222492
PUBCHEM-ZINC05192432