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ENAMINE-ZINC03390690

 MMsINC code: MMs01413284
Type: Neutral
Formula: C24H23NO4S
SMILES:   s1cc(c2CCC(Cc12)C)C(OCC(=O)Nc1ccccc1Oc1ccccc1)=O
InChI:   InChI=1/C24H23NO4S/c1-16-11-12-18-19(15-30-22(18)13-16)24(27)28-14-23(26)25-20-9-5-6-10-21(20)29-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -6.80353  SlogP: 5.46064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193252  Sterimol/B1: 3.32564  Sterimol/B2: 3.34868  Sterimol/B3: 3.87524
  Sterimol/B4: 7.04612  Sterimol/L: 22.4257 
 
 Surface and Volume Properties
  Accessible surface: 719.728  Positive charged surface: 436.249  Negative charged surface: 283.479  Volume: 396.125
  Hydrophobic surface: 627.765  Hydrophilic surface: 91.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.