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PUBCHEM-ZINC03730644

 MMsINC code: MMs03060892
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5991 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: 0.247423  Sterimol/B1: 2.03636  Sterimol/B2: 3.16804  Sterimol/B3: 5.93681
  Sterimol/B4: 7.41556  Sterimol/L: 11.3766 
 
 Surface and Volume Properties
  Accessible surface: 480.585  Positive charged surface: 302.693  Negative charged surface: 177.892  Volume: 267.625
  Hydrophobic surface: 448.824  Hydrophilic surface: 31.761
 
 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


MMs03060893
PUBCHEM-ZINC03730644