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ENAMINE-ZINC04581346

 MMsINC code: MMs01549231
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1c2CCCCc2cc1C(OCC(=O)NCC(=O)Nc1c(cccc1C)C)=O
InChI:   InChI=1/C21H24N2O4S/c1-13-6-5-7-14(2)20(13)23-18(24)11-22-19(25)12-27-21(26)17-10-15-8-3-4-9-16(15)28-17/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.15203  SlogP: 3.15538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206592  Sterimol/B1: 2.12828  Sterimol/B2: 2.18461  Sterimol/B3: 4.45136
  Sterimol/B4: 6.58843  Sterimol/L: 23.0244 
 
 Surface and Volume Properties
  Accessible surface: 701.333  Positive charged surface: 453.901  Negative charged surface: 247.432  Volume: 376.75
  Hydrophobic surface: 574.62  Hydrophilic surface: 126.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.