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ASINEX-ZINC05019784

 MMsINC code: MMs00437915
Type: Tautomer
Formula: C11H20N2S
SMILES:   s1ccc(C)c1CNCCCN(C)C
InChI:   InChI=1/C11H20N2S/c1-10-5-8-14-11(10)9-12-6-4-7-13(2)3/h5,8,12H,4,6-7,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -1.19218  SlogP: 2.36422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648695  Sterimol/B1: 2.15903  Sterimol/B2: 2.34281  Sterimol/B3: 4.3596
  Sterimol/B4: 5.65067  Sterimol/L: 15.3035 
 
 Surface and Volume Properties
  Accessible surface: 478.137  Positive charged surface: 350.466  Negative charged surface: 127.672  Volume: 230.5
  Hydrophobic surface: 456.788  Hydrophilic surface: 21.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00437914
ASINEX-ZINC05019784