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PUBCHEM-ZINC06385275

 MMsINC code: MMs03699498
Type: Neutral
Formula: C19H27N3O4S
SMILES:   S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C(OC)=O)C(=O)NCC
InChI:   InChI=1/C19H27N3O4S/c1-5-20-16(24)15-19(2,3)27-17(22-15)14(18(25)26-4)21-13(23)11-12-9-7-6-8-10-12/h6-10,14-15,17,22H,5,11H2,1-4H3,(H,20,24)(H,21,23)/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.508 g/mol  logS: -3.94324  SlogP: 0.83267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702253  Sterimol/B1: 2.70606  Sterimol/B2: 2.89443  Sterimol/B3: 5.19204
  Sterimol/B4: 7.92378  Sterimol/L: 19.4882 
 
 Surface and Volume Properties
  Accessible surface: 670.731  Positive charged surface: 457.285  Negative charged surface: 213.447  Volume: 375.625
  Hydrophobic surface: 498.052  Hydrophilic surface: 172.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.