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PUBCHEM-ZINC03735107

 MMsINC code: MMs03063341
Type: Neutral
Formula: C9H14N2S
SMILES:   s1ccnc1C1NCCCCC1
InChI:   InChI=1/C9H14N2S/c1-2-4-8(10-5-3-1)9-11-6-7-12-9/h6-8,10H,1-5H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.291 g/mol  logS: -0.78275  SlogP: 2.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12123  Sterimol/B1: 2.30634  Sterimol/B2: 3.78859  Sterimol/B3: 4.16317
  Sterimol/B4: 4.46011  Sterimol/L: 11.8347 
 
 Surface and Volume Properties
  Accessible surface: 377.92  Positive charged surface: 264.733  Negative charged surface: 113.187  Volume: 181.5
  Hydrophobic surface: 351.376  Hydrophilic surface: 26.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03063342
PUBCHEM-ZINC03735107