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PUBCHEM-ZINC03735106

 MMsINC code: MMs03063340
Type: Ionized
Formula: C9H15N2S+
SMILES:   s1ccnc1C1[NH2+]CCCCC1
InChI:   InChI=1/C9H14N2S/c1-2-4-8(10-5-3-1)9-11-6-7-12-9/h6-8,10H,1-5H2/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -0.75836  SlogP: 1.4171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11564  Sterimol/B1: 2.56804  Sterimol/B2: 3.33206  Sterimol/B3: 3.82096
  Sterimol/B4: 4.69371  Sterimol/L: 11.906 
 
 Surface and Volume Properties
  Accessible surface: 381.16  Positive charged surface: 283.803  Negative charged surface: 97.3572  Volume: 184.75
  Hydrophobic surface: 341.928  Hydrophilic surface: 39.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03063339
PUBCHEM-ZINC03735106