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IFLAB-ZINC04337441

 MMsINC code: MMs02043005
Type: Neutral
Formula: C18H21N3O6S
SMILES:   S(=O)(=O)(N1CCOC1CNC(=O)C(=O)NCc1occc1)c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O6S/c1-13-4-6-15(7-5-13)28(24,25)21-8-10-27-16(21)12-20-18(23)17(22)19-11-14-3-2-9-26-14/h2-7,9,16H,8,10-12H2,1H3,(H,19,22)(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.447 g/mol  logS: -3.80918  SlogP: 0.63402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110747  Sterimol/B1: 2.51986  Sterimol/B2: 3.27839  Sterimol/B3: 3.95655
  Sterimol/B4: 7.5817  Sterimol/L: 16.1475 
 
 Surface and Volume Properties
  Accessible surface: 597.811  Positive charged surface: 345.653  Negative charged surface: 252.158  Volume: 356.75
  Hydrophobic surface: 443.471  Hydrophilic surface: 154.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.