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ASINEX-ZINC02380325

 MMsINC code: MMs00270601
Type: Neutral
Formula: C13H22N2OS
SMILES:   s1ccc(C)c1CNCCCN1CCOCC1
InChI:   InChI=1/C13H22N2OS/c1-12-3-10-17-13(12)11-14-4-2-5-15-6-8-16-9-7-15/h3,10,14H,2,4-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.398 g/mol  logS: -1.48366  SlogP: 2.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619495  Sterimol/B1: 2.19916  Sterimol/B2: 2.3335  Sterimol/B3: 4.82991
  Sterimol/B4: 5.57154  Sterimol/L: 16.237 
 
 Surface and Volume Properties
  Accessible surface: 523.791  Positive charged surface: 384.6  Negative charged surface: 139.191  Volume: 262.875
  Hydrophobic surface: 490.669  Hydrophilic surface: 33.122
 
 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


MMs00270602
ASINEX-ZINC02380325