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ENAMINE-ZINC05937187

 MMsINC code: MMs01646173
Type: Ionized
Formula: C17H17N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1[nH+]c(cn1N)-c1ccccc1
InChI:   InChI=1/C17H17N5O3S2/c18-22-10-15(12-4-2-1-3-5-12)21-17(22)26-11-16(23)20-13-6-8-14(9-7-13)27(19,24)25/h1-10H,11,18H2,(H3,19,20,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.487 g/mol  logS: -6.21039  SlogP: 1.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287375  Sterimol/B1: 2.91037  Sterimol/B2: 4.07634  Sterimol/B3: 4.93005
  Sterimol/B4: 4.98631  Sterimol/L: 20.7494 
 
 Surface and Volume Properties
  Accessible surface: 644.381  Positive charged surface: 332.373  Negative charged surface: 312.008  Volume: 348.75
  Hydrophobic surface: 386.549  Hydrophilic surface: 257.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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:


MMs01646170
ENAMINE-ZINC05937187