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PUBCHEM-ZINC01353395

 MMsINC code: MMs02798790
Type: Neutral
Formula: C20H25NO3S
SMILES:   s1cc(cc1C(N1CCCCC1C(O)=O)c1cc(OCC)ccc1)C
InChI:   InChI=1/C20H25NO3S/c1-3-24-16-8-6-7-15(12-16)19(18-11-14(2)13-25-18)21-10-5-4-9-17(21)20(22)23/h6-8,11-13,17,19H,3-5,9-10H2,1-2H3,(H,22,23)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.49 g/mol  logS: -4.11895  SlogP: 4.57922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193062  Sterimol/B1: 4.9203  Sterimol/B2: 4.92971  Sterimol/B3: 5.00072
  Sterimol/B4: 6.689  Sterimol/L: 15.485 
 
 Surface and Volume Properties
  Accessible surface: 619.134  Positive charged surface: 399.673  Negative charged surface: 219.461  Volume: 349.5
  Hydrophobic surface: 510.13  Hydrophilic surface: 109.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.