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ENAMINE-ZINC03477346

 MMsINC code: MMs01464096
Type: Neutral
Formula: C21H24N4OS2
SMILES:   s1c(nnc1SCC(=O)NC(CCc1ccccc1)C)NCc1ccccc1
InChI:   InChI=1/C21H24N4OS2/c1-16(12-13-17-8-4-2-5-9-17)23-19(26)15-27-21-25-24-20(28-21)22-14-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,22,24)(H,23,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=54.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -7.04151  SlogP: 4.64617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213532  Sterimol/B1: 2.23991  Sterimol/B2: 2.53713  Sterimol/B3: 4.48833
  Sterimol/B4: 8.7453  Sterimol/L: 24.0777 
 
 Surface and Volume Properties
  Accessible surface: 755.933  Positive charged surface: 421.654  Negative charged surface: 334.279  Volume: 396.75
  Hydrophobic surface: 589.437  Hydrophilic surface: 166.496
 
 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.