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IBS-ZINC06702509

 MMsINC code: MMs01966318
Type: Neutral
Formula: C12H20N2OS
SMILES:   s1ccc(C)c1CNCCN1CCOCC1
InChI:   InChI=1/C12H20N2OS/c1-11-2-9-16-12(11)10-13-3-4-14-5-7-15-8-6-14/h2,9,13H,3-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.28189  SlogP: 1.74472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603536  Sterimol/B1: 2.2794  Sterimol/B2: 2.58868  Sterimol/B3: 4.28913
  Sterimol/B4: 5.74807  Sterimol/L: 15.3832 
 
 Surface and Volume Properties
  Accessible surface: 490.228  Positive charged surface: 353.505  Negative charged surface: 136.722  Volume: 244.625
  Hydrophobic surface: 457.039  Hydrophilic surface: 33.189
 
 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


MMs01966319
IBS-ZINC06702509