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PUBCHEM-ZINC03730759

 MMsINC code: MMs03060970
Type: Neutral
Formula: C13H22N2S
SMILES:   s1cc(cc1)C(N1CCNCC1)CCCC
InChI:   InChI=1/C13H22N2S/c1-2-3-4-13(12-5-10-16-11-12)15-8-6-14-7-9-15/h5,10-11,13-14H,2-4,6-9H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.399 g/mol  logS: -2.38528  SlogP: 2.9801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953104  Sterimol/B1: 2.99452  Sterimol/B2: 3.31334  Sterimol/B3: 3.80674
  Sterimol/B4: 7.15336  Sterimol/L: 13.2892 
 
 Surface and Volume Properties
  Accessible surface: 479.2  Positive charged surface: 345.9  Negative charged surface: 133.3  Volume: 251.5
  Hydrophobic surface: 423.199  Hydrophilic surface: 56.001
 
 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


MMs03060971
PUBCHEM-ZINC03730759