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IBS-ZINC06645546

 MMsINC code: MMs01959021
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C18H26N2O5S/c1-3-13(2)16(18(22)23)19-17(21)14-8-7-11-20(12-14)26(24,25)15-9-5-4-6-10-15/h4-6,9-10,13-14,16H,3,7-8,11-12H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=44.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.02168  SlogP: 1.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121074  Sterimol/B1: 2.70846  Sterimol/B2: 3.96473  Sterimol/B3: 4.5762
  Sterimol/B4: 7.95669  Sterimol/L: 14.0834 
 
 Surface and Volume Properties
  Accessible surface: 620.566  Positive charged surface: 376.943  Negative charged surface: 243.623  Volume: 354.5
  Hydrophobic surface: 421.296  Hydrophilic surface: 199.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01959022
IBS-ZINC06645546