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IBS-ZINC04791166

 MMsINC code: MMs01893769
Type: Neutral
Formula: C18H26N2O6S
SMILES:   S=C(NC(=O)c1ccc(OC)cc1)NCC(O)COCC1OC(OC1)(C)C
InChI:   InChI=1/C18H26N2O6S/c1-18(2)25-11-15(26-18)10-24-9-13(21)8-19-17(27)20-16(22)12-4-6-14(23-3)7-5-12/h4-7,13,15,21H,8-11H2,1-3H3,(H2,19,20,22,27)/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.48 g/mol  logS: -4.12948  SlogP: 0.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222174  Sterimol/B1: 2.04195  Sterimol/B2: 3.37838  Sterimol/B3: 5.45288
  Sterimol/B4: 6.9245  Sterimol/L: 22.5101 
 
 Surface and Volume Properties
  Accessible surface: 718.802  Positive charged surface: 495.105  Negative charged surface: 223.696  Volume: 369.375
  Hydrophobic surface: 485.837  Hydrophilic surface: 232.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.