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PUBCHEM-ZINC05091560

 MMsINC code: MMs03198412
Type: Neutral
Formula: C20H32N2O4S
SMILES:   s1cc(nc1CN(C(=O)CCC1CCCC1)CCCOCC)C(OCC)=O
InChI:   InChI=1/C20H32N2O4S/c1-3-25-13-7-12-22(19(23)11-10-16-8-5-6-9-16)14-18-21-17(15-27-18)20(24)26-4-2/h15-16H,3-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.552 g/mol  logS: -4.34314  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500954  Sterimol/B1: 3.05042  Sterimol/B2: 3.16085  Sterimol/B3: 4.01372
  Sterimol/B4: 11.0101  Sterimol/L: 19.2728 
 
 Surface and Volume Properties
  Accessible surface: 756.594  Positive charged surface: 552.32  Negative charged surface: 204.274  Volume: 396.125
  Hydrophobic surface: 623.058  Hydrophilic surface: 133.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.