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PUBCHEM-ZINC03730408

 MMsINC code: MMs03060714
Type: Neutral
Formula: C11H18N2S
SMILES:   s1cccc1C(N1CCNCC1)CC
InChI:   InChI=1/C11H18N2S/c1-2-10(11-4-3-9-14-11)13-7-5-12-6-8-13/h3-4,9-10,12H,2,5-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -1.50776  SlogP: 2.1999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120411  Sterimol/B1: 2.4507  Sterimol/B2: 3.19707  Sterimol/B3: 3.63293
  Sterimol/B4: 6.94677  Sterimol/L: 11.5191 
 
 Surface and Volume Properties
  Accessible surface: 421.299  Positive charged surface: 303.451  Negative charged surface: 117.848  Volume: 216.625
  Hydrophobic surface: 367.762  Hydrophilic surface: 53.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03060715
PUBCHEM-ZINC03730408