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PUBCHEM-ZINC04926629

 MMsINC code: MMs03184581
Type: Neutral
Formula: C14H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)CCC
InChI:   InChI=1/C14H21N3O3S/c1-2-4-13(19)17(9-11-5-3-7-20-11)10-12(18)16-14-15-6-8-21-14/h6,8,11H,2-5,7,9-10H2,1H3,(H,15,16,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.406 g/mol  logS: -2.54429  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826052  Sterimol/B1: 2.5053  Sterimol/B2: 3.13449  Sterimol/B3: 4.10323
  Sterimol/B4: 8.79823  Sterimol/L: 15.818 
 
 Surface and Volume Properties
  Accessible surface: 560.647  Positive charged surface: 400.857  Negative charged surface: 159.791  Volume: 291.625
  Hydrophobic surface: 434.76  Hydrophilic surface: 125.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.