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PUBCHEM-ZINC04764301

 MMsINC code: MMs03168128
Type: Neutral
Formula: C19H26N2O5S
SMILES:   S(CCC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(OC)=O)C
InChI:   InChI=1/C19H26N2O5S/c1-25-18(23)15(10-12-27-2)20-17(22)16-9-6-11-21(16)19(24)26-13-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3,(H,20,22)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -3.82861  SlogP: 2.4649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519595  Sterimol/B1: 2.28889  Sterimol/B2: 3.21393  Sterimol/B3: 4.48354
  Sterimol/B4: 10.8267  Sterimol/L: 20.2052 
 
 Surface and Volume Properties
  Accessible surface: 719.509  Positive charged surface: 491.72  Negative charged surface: 227.789  Volume: 377
  Hydrophobic surface: 598.283  Hydrophilic surface: 121.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.