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ASINEX-ZINC00272130

 MMsINC code: MMs00104825
Type: Neutral
Formula: C12H20N2OS
SMILES:   s1ccc(C)c1CN1CCN(CC1)CCO
InChI:   InChI=1/C12H20N2OS/c1-11-2-9-16-12(11)10-14-5-3-13(4-6-14)7-8-15/h2,9,15H,3-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.06766  SlogP: 1.43282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102621  Sterimol/B1: 2.48346  Sterimol/B2: 2.81883  Sterimol/B3: 4.61731
  Sterimol/B4: 5.98347  Sterimol/L: 13.406 
 
 Surface and Volume Properties
  Accessible surface: 474.162  Positive charged surface: 348.66  Negative charged surface: 125.502  Volume: 242.625
  Hydrophobic surface: 415.726  Hydrophilic surface: 58.436
 
 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


MMs00104826
ASINEX-ZINC00272130