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NCID-ZINC05706822

 MMsINC code: MMs02487612
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(CCC(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(O)=O)C
InChI:   InChI=1/C18H24N2O5S/c1-26-11-9-14(17(22)23)19-16(21)15-8-5-10-20(15)18(24)25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,21)(H,22,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.41628  SlogP: 2.3765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114824  Sterimol/B1: 2.12203  Sterimol/B2: 2.90333  Sterimol/B3: 6.11996
  Sterimol/B4: 10.0585  Sterimol/L: 17.9783 
 
 Surface and Volume Properties
  Accessible surface: 687.569  Positive charged surface: 438.059  Negative charged surface: 249.51  Volume: 355.5
  Hydrophobic surface: 506.794  Hydrophilic surface: 180.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02487613
NCID-ZINC05706822