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PUBCHEM-ZINC00218014

 MMsINC code: MMs02641274
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cccc1CN1CCN(CC1)CCO
InChI:   InChI=1/C11H18N2OS/c14-8-7-12-3-5-13(6-4-12)10-11-2-1-9-15-11/h1-2,9,14H,3-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -0.90719  SlogP: 1.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964075  Sterimol/B1: 2.50902  Sterimol/B2: 3.40906  Sterimol/B3: 4.23182
  Sterimol/B4: 5.07442  Sterimol/L: 13.3393 
 
 Surface and Volume Properties
  Accessible surface: 450.346  Positive charged surface: 330.307  Negative charged surface: 120.038  Volume: 224.125
  Hydrophobic surface: 390.442  Hydrophilic surface: 59.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02641275
PUBCHEM-ZINC00218014