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ENAMINE-ZINC03515329

 MMsINC code: MMs01485749
Type: Neutral
Formula: C17H22N4OS2
SMILES:   s1c(nnc1SC(C(=O)NC1CCCC1)C)NCc1ccccc1
InChI:   InChI=1/C17H22N4OS2/c1-12(15(22)19-14-9-5-6-10-14)23-17-21-20-16(24-17)18-11-13-7-3-2-4-8-13/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,18,20)(H,19,22)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.522 g/mol  logS: -5.96629  SlogP: 3.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026366  Sterimol/B1: 2.37228  Sterimol/B2: 3.081  Sterimol/B3: 4.76744
  Sterimol/B4: 5.98671  Sterimol/L: 21.9648 
 
 Surface and Volume Properties
  Accessible surface: 653.674  Positive charged surface: 387.393  Negative charged surface: 266.281  Volume: 342.875
  Hydrophobic surface: 506.015  Hydrophilic surface: 147.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.