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CHEMDIV-ZINC05026257

 MMsINC code: MMs00979916
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(NC1CCCC1)c1cc2CCN(c2cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C18H24N2O5S/c21-17(6-3-7-18(22)23)20-11-10-13-12-15(8-9-16(13)20)26(24,25)19-14-4-1-2-5-14/h8-9,12,14,19H,1-7,10-11H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=29.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -2.4202  SlogP: 2.05147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740485  Sterimol/B1: 3.0685  Sterimol/B2: 3.22352  Sterimol/B3: 5.82285
  Sterimol/B4: 6.33045  Sterimol/L: 20.2798 
 
 Surface and Volume Properties
  Accessible surface: 640.27  Positive charged surface: 425.138  Negative charged surface: 215.132  Volume: 342.25
  Hydrophobic surface: 443.873  Hydrophilic surface: 196.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00979917
CHEMDIV-ZINC05026257