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ENAMINE-ZINC06534988

 MMsINC code: MMs01667842
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1c2N=CN(CC(=O)NC(=O)NCC(C)C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C20H22N4O3S/c1-12(2)9-21-20(27)23-15(25)10-24-11-22-18-16(19(24)26)13(3)17(28-18)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H2,21,23,25,27)

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Potential Energy
Epot(MMFF94)=47.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -5.63425  SlogP: 3.32092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302795  Sterimol/B1: 2.34511  Sterimol/B2: 4.04219  Sterimol/B3: 4.87798
  Sterimol/B4: 6.17189  Sterimol/L: 21.9059 
 
 Surface and Volume Properties
  Accessible surface: 676.499  Positive charged surface: 413.083  Negative charged surface: 263.416  Volume: 369.75
  Hydrophobic surface: 478.93  Hydrophilic surface: 197.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.