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PUBCHEM-ZINC05969525

 MMsINC code: MMs03468114
Type: Neutral
Formula: C14H23NS
SMILES:   s1c(ccc1C)CNC1CCCC(C)C1C
InChI:   InChI=1/C14H23NS/c1-10-5-4-6-14(12(10)3)15-9-13-8-7-11(2)16-13/h7-8,10,12,14-15H,4-6,9H2,1-3H3/t10-,12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.411 g/mol  logS: -3.43357  SlogP: 4.23722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673845  Sterimol/B1: 3.22875  Sterimol/B2: 3.33702  Sterimol/B3: 3.53414
  Sterimol/B4: 5.08081  Sterimol/L: 14.8576 
 
 Surface and Volume Properties
  Accessible surface: 483.762  Positive charged surface: 322.911  Negative charged surface: 160.852  Volume: 256.25
  Hydrophobic surface: 430.854  Hydrophilic surface: 52.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03468115
PUBCHEM-ZINC05969525