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PUBCHEM-ZINC03720251

 MMsINC code: MMs03056428
Type: Neutral
Formula: C15H26N2S
SMILES:   s1ccc(C)c1C(N1CCCNCC1)CCCC
InChI:   InChI=1/C15H26N2S/c1-3-4-6-14(15-13(2)7-12-18-15)17-10-5-8-16-9-11-17/h7,12,14,16H,3-6,8-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.453 g/mol  logS: -2.90044  SlogP: 3.67862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273004  Sterimol/B1: 3.3046  Sterimol/B2: 3.90961  Sterimol/B3: 4.68204
  Sterimol/B4: 6.9317  Sterimol/L: 12.891 
 
 Surface and Volume Properties
  Accessible surface: 509.353  Positive charged surface: 370.195  Negative charged surface: 139.158  Volume: 283.375
  Hydrophobic surface: 464.511  Hydrophilic surface: 44.842
 
 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


MMs03056429
PUBCHEM-ZINC03720251