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CHEMDIV-ZINC00651762

 MMsINC code: MMs00856535
Type: Neutral
Formula: C23H25NO6S
SMILES:   s1cc(-c2ccc(OCC)cc2)c(C(OCC)=O)c1NC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C23H25NO6S/c1-3-29-15-11-9-14(10-12-15)18-13-31-21(19(18)23(28)30-4-2)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-13,16-17H,3-4,7-8H2,1-2H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -4.99219  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639523  Sterimol/B1: 3.64147  Sterimol/B2: 4.39187  Sterimol/B3: 4.84533
  Sterimol/B4: 6.72699  Sterimol/L: 19.1957 
 
 Surface and Volume Properties
  Accessible surface: 717.545  Positive charged surface: 460.818  Negative charged surface: 256.728  Volume: 407.375
  Hydrophobic surface: 536.575  Hydrophilic surface: 180.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00856536
CHEMDIV-ZINC00651762