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PUBCHEM-ZINC03730458

 MMsINC code: MMs03060762
Type: Neutral
Formula: C14H24N2S
SMILES:   s1c(ccc1C)C(N1CCNCC1)CCCC
InChI:   InChI=1/C14H24N2S/c1-3-4-5-13(14-7-6-12(2)17-14)16-10-8-15-9-11-16/h6-7,13,15H,3-5,8-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -2.85159  SlogP: 3.28852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116449  Sterimol/B1: 2.49193  Sterimol/B2: 3.47462  Sterimol/B3: 3.60716
  Sterimol/B4: 9.22937  Sterimol/L: 13.1125 
 
 Surface and Volume Properties
  Accessible surface: 514.64  Positive charged surface: 393.246  Negative charged surface: 121.393  Volume: 270.75
  Hydrophobic surface: 459.305  Hydrophilic surface: 55.335
 
 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


MMs03060763
PUBCHEM-ZINC03730458