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CHEMDIV-ZINC02281509

 MMsINC code: MMs00872993
Type: Ionized
Formula: C22H20NO3S-
SMILES:   s1c(CCC)c(C)c(C(=O)[O-])c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H21NO3S/c1-3-7-18-14(2)19(22(25)26)21(27-18)23-20(24)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,23,24)(H,25,26)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -7.16696  SlogP: 4.29179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159276  Sterimol/B1: 2.45865  Sterimol/B2: 2.54466  Sterimol/B3: 3.32554
  Sterimol/B4: 7.21557  Sterimol/L: 21.173 
 
 Surface and Volume Properties
  Accessible surface: 653.092  Positive charged surface: 363.707  Negative charged surface: 284.446  Volume: 365.625
  Hydrophobic surface: 526.575  Hydrophilic surface: 126.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00872992
CHEMDIV-ZINC02281509