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IFLAB-ZINC04291546

MMsINC code: MMs02036386

Type: Ionized
Formula: C16H10NO3S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(c2ccc(cc2)CC(=O)[O-])C1=S
InChI:   InChI=1/C16H11NO3S3/c18-14(19)8-10-3-5-11(6-4-10)17-15(20)13(23-16(17)21)9-12-2-1-7-22-12/h1-7,9H,8H2,(H,18,19)/p-1/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.1178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -6.1598  SlogP: 2.44627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371733  Sterimol/B1: 2.52541  Sterimol/B2: 3.26389  Sterimol/B3: 3.29189
  Sterimol/B4: 8.46596  Sterimol/L: 16.6017 
 
 Surface and Volume Properties
  Accessible surface: 557.809  Positive charged surface: 202.198  Negative charged surface: 355.61  Volume: 301.875
  Hydrophobic surface: 340.134  Hydrophilic surface: 217.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02036385
IFLAB-ZINC04291546