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ENAMINE-ZINC06111065

 MMsINC code: MMs01656545
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1c2N=CN(CC(=O)N(CC(=O)Nc3ccccc3CC)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H24N4O3S/c1-5-15-8-6-7-9-16(15)23-17(26)10-24(4)18(27)11-25-12-22-20-19(21(25)28)13(2)14(3)29-20/h6-9,12H,5,10-11H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=93.4038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.15931  SlogP: 3.14001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101092  Sterimol/B1: 2.28225  Sterimol/B2: 2.83529  Sterimol/B3: 6.61374
  Sterimol/B4: 7.28697  Sterimol/L: 18.6213 
 
 Surface and Volume Properties
  Accessible surface: 699.109  Positive charged surface: 436.248  Negative charged surface: 262.861  Volume: 388.125
  Hydrophobic surface: 562.874  Hydrophilic surface: 136.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.