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PUBCHEM-ZINC03730532

 MMsINC code: MMs03060804
Type: Neutral
Formula: C15H26N2S
SMILES:   s1c(ccc1CC)C(N1CCNCC1)CCCC
InChI:   InChI=1/C15H26N2S/c1-3-5-6-14(17-11-9-16-10-12-17)15-8-7-13(4-2)18-15/h7-8,14,16H,3-6,9-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.453 g/mol  logS: -3.05336  SlogP: 3.54247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142593  Sterimol/B1: 2.32791  Sterimol/B2: 3.46601  Sterimol/B3: 4.60882
  Sterimol/B4: 7.80584  Sterimol/L: 14.3164 
 
 Surface and Volume Properties
  Accessible surface: 535.607  Positive charged surface: 412.296  Negative charged surface: 123.311  Volume: 286.875
  Hydrophobic surface: 455.944  Hydrophilic surface: 79.663
 
 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


MMs03060805
PUBCHEM-ZINC03730532