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ASINEX-ZINC00178470

 MMsINC code: MMs00085571
Type: Ionized
Formula: C18H18NO4S-
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)[O-])c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C18H19NO4S/c1-18(2)9-12-13(10-23-18)24-16(15(12)17(21)22)19-14(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,20)(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -4.71861  SlogP: 2.41044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502185  Sterimol/B1: 3.04998  Sterimol/B2: 4.25179  Sterimol/B3: 4.2764
  Sterimol/B4: 4.94955  Sterimol/L: 18.2868 
 
 Surface and Volume Properties
  Accessible surface: 577.399  Positive charged surface: 341.333  Negative charged surface: 236.067  Volume: 316.5
  Hydrophobic surface: 414.402  Hydrophilic surface: 162.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00085570
ASINEX-ZINC00178470