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CHEMBLOCK-ZINC00792241

 MMsINC code: MMs00509316
Type: Ionized
Formula: C15H12N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H13N3O4S2/c1-2-18(12-8-4-3-6-10(12)15(19)20)24(21,22)13-9-5-7-11-14(13)17-23-16-11/h3-9H,2H2,1H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -4.18911  SlogP: 1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19953  Sterimol/B1: 2.26011  Sterimol/B2: 2.29302  Sterimol/B3: 5.70973
  Sterimol/B4: 8.29597  Sterimol/L: 13.095 
 
 Surface and Volume Properties
  Accessible surface: 510.289  Positive charged surface: 267.947  Negative charged surface: 242.341  Volume: 300.875
  Hydrophobic surface: 281.906  Hydrophilic surface: 228.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00509315
CHEMBLOCK-ZINC00792241