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ASINEX-ZINC02380325

 MMsINC code: MMs00270602
Type: Ionized
Formula: C13H24N2OS+2
SMILES:   s1ccc(C)c1C[NH2+]CCC[NH+]1CCOCC1
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/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.414 g/mol  logS: -1.43488  SlogP: -0.30848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578448  Sterimol/B1: 2.24813  Sterimol/B2: 2.26718  Sterimol/B3: 4.71132
  Sterimol/B4: 5.90125  Sterimol/L: 16.3702 
 
 Surface and Volume Properties
  Accessible surface: 525.262  Positive charged surface: 397.872  Negative charged surface: 127.39  Volume: 270.625
  Hydrophobic surface: 461.43  Hydrophilic surface: 63.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00270601
ASINEX-ZINC02380325