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ENAMINE-ZINC03211839

 MMsINC code: MMs01307935
Type: Neutral
Formula: C18H18N2S2
SMILES:   s1c(cnc1-c1c2CCCCc2sc1N)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N2S2/c1-11-6-8-12(9-7-11)15-10-20-18(22-15)16-13-4-2-3-5-14(13)21-17(16)19/h6-10H,2-5,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.488 g/mol  logS: -6.58397  SlogP: 5.30796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336154  Sterimol/B1: 2.65957  Sterimol/B2: 3.51717  Sterimol/B3: 3.54453
  Sterimol/B4: 6.81436  Sterimol/L: 16.8407 
 
 Surface and Volume Properties
  Accessible surface: 573.722  Positive charged surface: 354.429  Negative charged surface: 219.293  Volume: 311.875
  Hydrophobic surface: 508.591  Hydrophilic surface: 65.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01307936
ENAMINE-ZINC03211839


MMs01307937
ENAMINE-ZINC03211839