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CHEMBLOCK-ZINC01431695

 MMsINC code: MMs00524071
Type: Ionized
Formula: C16H12NO5S2-
SMILES:   S1C=2C3c4cc(ccc4OC(=O)C3(CSC=2NC1=O)CC(=O)[O-])C
InChI:   InChI=1/C16H13NO5S2/c1-7-2-3-9-8(4-7)11-12-13(17-15(21)24-12)23-6-16(11,5-10(18)19)14(20)22-9/h2-4,11H,5-6H2,1H3,(H,17,21)(H,18,19)/p-1/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.05152  SlogP: 1.49632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155864  Sterimol/B1: 3.73917  Sterimol/B2: 4.71483  Sterimol/B3: 5.45374
  Sterimol/B4: 6.08226  Sterimol/L: 12.5095 
 
 Surface and Volume Properties
  Accessible surface: 513.259  Positive charged surface: 231.6  Negative charged surface: 281.659  Volume: 292.25
  Hydrophobic surface: 232.852  Hydrophilic surface: 280.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00524070
CHEMBLOCK-ZINC01431695