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BACHEM-ZINC02391154

 MMsINC code: MMs00483116
Type: Neutral
Formula: C21H25NO4S
SMILES:   S(CCC(NC(OC(C)(C)c1ccc(cc1)-c1ccccc1)=O)C(O)=O)C
InChI:   InChI=1/C21H25NO4S/c1-21(2,26-20(25)22-18(19(23)24)13-14-27-3)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -5.87812  SlogP: 4.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543273  Sterimol/B1: 2.03554  Sterimol/B2: 3.95082  Sterimol/B3: 4.29331
  Sterimol/B4: 9.4003  Sterimol/L: 18.8586 
 
 Surface and Volume Properties
  Accessible surface: 692.786  Positive charged surface: 382.46  Negative charged surface: 297.351  Volume: 374.875
  Hydrophobic surface: 507.668  Hydrophilic surface: 185.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00483117
BACHEM-ZINC02391154