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PUBCHEM-ZINC04507942

 MMsINC code: MMs03126754
Type: Neutral
Formula: C17H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CC1OCCC1
InChI:   InChI=1/C17H25N3O3S/c21-15(19-17-18-8-10-24-17)12-20(11-14-7-4-9-23-14)16(22)13-5-2-1-3-6-13/h8,10,13-14H,1-7,9,11-12H2,(H,18,19,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.471 g/mol  logS: -3.67446  SlogP: 2.6695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126107  Sterimol/B1: 2.5044  Sterimol/B2: 2.90104  Sterimol/B3: 4.79385
  Sterimol/B4: 9.69568  Sterimol/L: 15.6163 
 
 Surface and Volume Properties
  Accessible surface: 610.529  Positive charged surface: 443.167  Negative charged surface: 167.362  Volume: 332.625
  Hydrophobic surface: 533.641  Hydrophilic surface: 76.888
 
 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.