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NCID-ZINC01647507

 MMsINC code: MMs02287983
Type: Ionized
Formula: C21H13N2O3S3-
SMILES:   s1c(ccc1Sc1ccccc1C(=O)[O-])\C=C/1\NC(=S)N(C\1=O)c1ccccc1
InChI:   InChI=1/C21H14N2O3S3/c24-19-16(22-21(27)23(19)13-6-2-1-3-7-13)12-14-10-11-18(28-14)29-17-9-5-4-8-15(17)20(25)26/h1-12H,(H,22,27)(H,25,26)/p-1/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.544 g/mol  logS: -8.62562  SlogP: 3.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559311  Sterimol/B1: 4.1316  Sterimol/B2: 4.24833  Sterimol/B3: 4.49888
  Sterimol/B4: 6.70277  Sterimol/L: 16.9426 
 
 Surface and Volume Properties
  Accessible surface: 651.382  Positive charged surface: 273.281  Negative charged surface: 378.102  Volume: 377.625
  Hydrophobic surface: 479.697  Hydrophilic surface: 171.685
 
 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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MMs02287982
NCID-ZINC01647507