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CHEMBLOCK-ZINC03117183

 MMsINC code: MMs00536813
Type: Ionized
Formula: C13H11N2O5S2-
SMILES:   s1c2cc(ccc2nc1NC(=O)CSCC(=O)[O-])C(OC)=O
InChI:   InChI=1/C13H12N2O5S2/c1-20-12(19)7-2-3-8-9(4-7)22-13(14-8)15-10(16)5-21-6-11(17)18/h2-4H,5-6H2,1H3,(H,17,18)(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.372 g/mol  logS: -4.50372  SlogP: 0.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828733  Sterimol/B1: 2.75067  Sterimol/B2: 2.96166  Sterimol/B3: 4.0731
  Sterimol/B4: 4.93366  Sterimol/L: 19.5991 
 
 Surface and Volume Properties
  Accessible surface: 561.059  Positive charged surface: 296.343  Negative charged surface: 264.716  Volume: 276.375
  Hydrophobic surface: 322.261  Hydrophilic surface: 238.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00536812
CHEMBLOCK-ZINC03117183