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PUBCHEM-ZINC06713414

 MMsINC code: MMs03847449
Type: Neutral
Formula: C13H17N4OS+
SMILES:   S1C(Cc2cc(C)c(cc2)C)C(=O)N=C1NC(=[NH2+])N
InChI:   InChI=1/C13H16N4OS/c1-7-3-4-9(5-8(7)2)6-10-11(18)16-13(19-10)17-12(14)15/h3-5,10H,6H2,1-2H3,(H4,14,15,16,17,18)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-71.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -4.72997  SlogP: -0.49269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606736  Sterimol/B1: 2.26238  Sterimol/B2: 3.79215  Sterimol/B3: 4.2997
  Sterimol/B4: 5.3229  Sterimol/L: 15.9003 
 
 Surface and Volume Properties
  Accessible surface: 519.394  Positive charged surface: 332.134  Negative charged surface: 187.26  Volume: 263.375
  Hydrophobic surface: 274.875  Hydrophilic surface: 244.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.