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PUBCHEM-ZINC03730510

 MMsINC code: MMs03060784
Type: Neutral
Formula: C13H22N2S
SMILES:   s1c(ccc1CC)C(N1CCNCC1)CC
InChI:   InChI=1/C13H22N2S/c1-3-11-5-6-13(16-11)12(4-2)15-9-7-14-8-10-15/h5-6,12,14H,3-4,7-10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.399 g/mol  logS: -2.02292  SlogP: 2.76227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999609  Sterimol/B1: 3.00291  Sterimol/B2: 3.17349  Sterimol/B3: 3.63272
  Sterimol/B4: 7.6576  Sterimol/L: 13.3241 
 
 Surface and Volume Properties
  Accessible surface: 479.132  Positive charged surface: 374.751  Negative charged surface: 104.381  Volume: 251.75
  Hydrophobic surface: 402.184  Hydrophilic surface: 76.948
 
 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


MMs03060785
PUBCHEM-ZINC03730510