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NIH-ZINC04143987

 MMsINC code: MMs02532772
Type: Neutral
Formula: C18H23N3O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1NC(=O)COC(=O)C1NC(=O)CC1)C
InChI:   InChI=1/C18H23N3O7S/c1-12-2-3-13(15(10-12)29(25,26)21-6-8-27-9-7-21)19-17(23)11-28-18(24)14-4-5-16(22)20-14/h2-3,10,14H,4-9,11H2,1H3,(H,19,23)(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.462 g/mol  logS: -3.0792  SlogP: -0.22378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771013  Sterimol/B1: 2.76251  Sterimol/B2: 2.81816  Sterimol/B3: 5.14287
  Sterimol/B4: 8.92213  Sterimol/L: 17.7032 
 
 Surface and Volume Properties
  Accessible surface: 660.553  Positive charged surface: 424.031  Negative charged surface: 236.521  Volume: 366.75
  Hydrophobic surface: 451.687  Hydrophilic surface: 208.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.