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PUBCHEM-ZINC05910009

 MMsINC code: MMs03440659
Type: Ionized
Formula: C16H18N3OS+
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2C[NH2+]C)cccc1
InChI:   InChI=1/C16H17N3OS/c1-17-10-16-19-13(11-5-2-3-6-14(11)20-16)9-12(18-19)15-7-4-8-21-15/h2-8,13,16-17H,9-10H2,1H3/p+1/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=68.4111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.406 g/mol  logS: -2.98526  SlogP: 1.9064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142029  Sterimol/B1: 2.71642  Sterimol/B2: 3.20352  Sterimol/B3: 4.83489
  Sterimol/B4: 7.63109  Sterimol/L: 14.9407 
 
 Surface and Volume Properties
  Accessible surface: 536.115  Positive charged surface: 339.211  Negative charged surface: 196.904  Volume: 289
  Hydrophobic surface: 465.799  Hydrophilic surface: 70.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03440658
PUBCHEM-ZINC05910009