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ENAMINE-ZINC01961249

 MMsINC code: MMs01246722
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N(C)C1CCCCC1)C2=O)C
InChI:   InChI=1/C20H27N3O2S/c1-13-8-9-15-16(10-13)26-19-18(15)20(25)23(12-21-19)11-17(24)22(2)14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -5.0885  SlogP: 3.77954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565158  Sterimol/B1: 3.1585  Sterimol/B2: 3.93526  Sterimol/B3: 4.15103
  Sterimol/B4: 6.6352  Sterimol/L: 18.6487 
 
 Surface and Volume Properties
  Accessible surface: 632.114  Positive charged surface: 459.937  Negative charged surface: 172.177  Volume: 361
  Hydrophobic surface: 523.658  Hydrophilic surface: 108.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.