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PUBCHEM-ZINC06145233

 MMsINC code: MMs03562465
Type: Neutral
Formula: C18H27N3O4S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CCCC(OC)=O
InChI:   InChI=1/C18H27N3O4S/c1-25-17(24)9-5-8-16(23)21(12-14-6-3-2-4-7-14)13-15(22)20-18-19-10-11-26-18/h10-11,14H,2-9,12-13H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.497 g/mol  logS: -3.67307  SlogP: 2.8338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0812043  Sterimol/B1: 3.35063  Sterimol/B2: 3.72013  Sterimol/B3: 4.44212
  Sterimol/B4: 10.188  Sterimol/L: 18.5376 
 
 Surface and Volume Properties
  Accessible surface: 675.947  Positive charged surface: 492.631  Negative charged surface: 183.316  Volume: 360
  Hydrophobic surface: 539.485  Hydrophilic surface: 136.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.