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ENAMINE-ZINC06110289

 MMsINC code: MMs01656331
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(=O)NC1CCCCC1)C2=O)C
InChI:   InChI=1/C20H26N4O3S/c1-12-7-8-14-15(9-12)28-18-17(14)19(26)24(11-21-18)10-16(25)23-20(27)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H2,22,23,25,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=22.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -5.42302  SlogP: 3.14694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434971  Sterimol/B1: 2.47539  Sterimol/B2: 3.58275  Sterimol/B3: 4.0959
  Sterimol/B4: 7.476  Sterimol/L: 20.5924 
 
 Surface and Volume Properties
  Accessible surface: 676.741  Positive charged surface: 483.31  Negative charged surface: 193.431  Volume: 374.125
  Hydrophobic surface: 497.78  Hydrophilic surface: 178.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.