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PUBCHEM-ZINC03730645

 MMsINC code: MMs03060894
Type: Neutral
Formula: C14H18N2S2
SMILES:   s1ccc(C)c1C(N1CCNCC1)c1sccc1
InChI:   InChI=1/C14H18N2S2/c1-11-4-10-18-14(11)13(12-3-2-9-17-12)16-7-5-15-6-8-16/h2-4,9-10,13,15H,5-8H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.444 g/mol  logS: -2.71382  SlogP: 3.20812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241834  Sterimol/B1: 2.08787  Sterimol/B2: 3.19383  Sterimol/B3: 5.91513
  Sterimol/B4: 7.43887  Sterimol/L: 11.3361 
 
 Surface and Volume Properties
  Accessible surface: 484.857  Positive charged surface: 303.145  Negative charged surface: 181.712  Volume: 268.875
  Hydrophobic surface: 452.297  Hydrophilic surface: 32.56
 
 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


MMs03060895
PUBCHEM-ZINC03730645