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PUBCHEM-ZINC03677255

 MMsINC code: MMs03039317
Type: Neutral
Formula: C14H22N2OS
SMILES:   S(C)c1ccc(cc1C(O)CN1CCNCC1)C
InChI:   InChI=1/C14H22N2OS/c1-11-3-4-14(18-2)12(9-11)13(17)10-16-7-5-15-6-8-16/h3-4,9,13,15,17H,5-8,10H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -2.46489  SlogP: 1.75102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691818  Sterimol/B1: 2.32929  Sterimol/B2: 3.44306  Sterimol/B3: 3.44776
  Sterimol/B4: 8.78031  Sterimol/L: 13.9747 
 
 Surface and Volume Properties
  Accessible surface: 507.207  Positive charged surface: 367.628  Negative charged surface: 139.578  Volume: 272.125
  Hydrophobic surface: 419.74  Hydrophilic surface: 87.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03039318
PUBCHEM-ZINC03677255