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ASINEX-ZINC01807166

 MMsINC code: MMs00258103
Type: Ionized
Formula: C18H16NO5S-
SMILES:   s1c(Cc2ccccc2)c(C)c(C(OC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1/b9-8+

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Potential Energy
Epot(MMFF94)=39.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -4.81214  SlogP: 1.67849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820855  Sterimol/B1: 2.97077  Sterimol/B2: 4.65175  Sterimol/B3: 4.83497
  Sterimol/B4: 7.51335  Sterimol/L: 16.9395 
 
 Surface and Volume Properties
  Accessible surface: 607.328  Positive charged surface: 336.2  Negative charged surface: 271.128  Volume: 328.25
  Hydrophobic surface: 427.13  Hydrophilic surface: 180.198
 
 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:


MMs00258102
ASINEX-ZINC01807166