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PUBCHEM-ZINC06187357

 MMsINC code: MMs03588543
Type: Ionized
Formula: C12H18N5OS+
SMILES:   s1cc(nc1C(N)CC)C(=O)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C12H17N5OS/c1-2-9(13)12-17-10(6-19-12)11(18)15-4-3-8-5-14-7-16-8/h5-7,9H,2-4,13H2,1H3,(H,14,16)(H,15,18)/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.376 g/mol  logS: -1.1414  SlogP: 0.76307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391543  Sterimol/B1: 2.45632  Sterimol/B2: 2.52058  Sterimol/B3: 4.16473
  Sterimol/B4: 6.7439  Sterimol/L: 17.1803 
 
 Surface and Volume Properties
  Accessible surface: 545.506  Positive charged surface: 416.644  Negative charged surface: 128.863  Volume: 267.375
  Hydrophobic surface: 309.914  Hydrophilic surface: 235.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03588542
PUBCHEM-ZINC06187357