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ENAMINE-ZINC03443673

 MMsINC code: MMs01445846
Type: Neutral
Formula: C18H28N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(CC(O)=O)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C18H28N2O4S/c1-4-14(2)16-5-7-17(8-6-16)25(23,24)20-11-9-19(10-12-20)15(3)13-18(21)22/h5-8,14-15H,4,9-13H2,1-3H3,(H,21,22)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=70.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.498 g/mol  logS: -3.56972  SlogP: 2.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646456  Sterimol/B1: 3.80763  Sterimol/B2: 4.01035  Sterimol/B3: 5.26012
  Sterimol/B4: 5.49054  Sterimol/L: 18.3963 
 
 Surface and Volume Properties
  Accessible surface: 623.788  Positive charged surface: 410.009  Negative charged surface: 213.779  Volume: 351.625
  Hydrophobic surface: 420.05  Hydrophilic surface: 203.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.