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NCID-ZINC05497052

 MMsINC code: MMs02468263
Type: Neutral
Formula: C18H26N2O5S
SMILES:   SCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C18H26N2O5S/c1-18(2,3)25-17(23)20-14(11-26)15(21)19-13(16(22)24-4)10-12-8-6-5-7-9-12/h5-9,13-14,26H,10-11H2,1-4H3,(H,19,21)(H,20,23)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -4.22013  SlogP: 1.70997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102424  Sterimol/B1: 3.53564  Sterimol/B2: 5.24812  Sterimol/B3: 5.45465
  Sterimol/B4: 7.56042  Sterimol/L: 16.1519 
 
 Surface and Volume Properties
  Accessible surface: 667.978  Positive charged surface: 446.433  Negative charged surface: 221.546  Volume: 364.25
  Hydrophobic surface: 494.321  Hydrophilic surface: 173.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.