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COMGENEX-ZINC04508961

 MMsINC code: MMs01143309
Type: Neutral
Formula: C20H32N2O3S
SMILES:   s1cc(nc1CN(C(=O)C(CCCC)CC)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C20H32N2O3S/c1-4-6-10-15(5-2)19(23)22(16-11-8-7-9-12-16)13-18-21-17(14-26-18)20(24)25-3/h14-16H,4-13H2,1-3H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.553 g/mol  logS: -4.60404  SlogP: 5.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322732  Sterimol/B1: 2.57343  Sterimol/B2: 5.00462  Sterimol/B3: 6.52692
  Sterimol/B4: 8.1752  Sterimol/L: 15.7074 
 
 Surface and Volume Properties
  Accessible surface: 654.939  Positive charged surface: 464.598  Negative charged surface: 190.342  Volume: 386
  Hydrophobic surface: 547.463  Hydrophilic surface: 107.476
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.