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IBS-ZINC02324875

 MMsINC code: MMs01832641
Type: Ionized
Formula: C17H13N4O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C17H14N4O4S2/c22-17(23)14(8-10-9-18-12-5-2-1-4-11(10)12)21-27(24,25)15-7-3-6-13-16(15)20-26-19-13/h1-7,9,14,18,21H,8H2,(H,22,23)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.447 g/mol  logS: -4.10817  SlogP: 0.81207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122277  Sterimol/B1: 2.52578  Sterimol/B2: 3.9666  Sterimol/B3: 4.57875
  Sterimol/B4: 7.02251  Sterimol/L: 15.2621 
 
 Surface and Volume Properties
  Accessible surface: 561.413  Positive charged surface: 296.652  Negative charged surface: 261.9  Volume: 328.625
  Hydrophobic surface: 305.975  Hydrophilic surface: 255.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01832640
IBS-ZINC02324875