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ENAMINE-ZINC03486966

 MMsINC code: MMs01468928
Type: Ionized
Formula: C16H14N5O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1nncn1-c1ccccc1
InChI:   InChI=1/C16H15N5O3S2/c17-26(23,24)14-8-6-12(7-9-14)19-15(22)10-25-16-20-18-11-21(16)13-4-2-1-3-5-13/h1-9,11H,10H2,(H3,17,19,22,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.452 g/mol  logS: -5.57182  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551221  Sterimol/B1: 2.46711  Sterimol/B2: 3.82847  Sterimol/B3: 4.09919
  Sterimol/B4: 7.86195  Sterimol/L: 19.2284 
 
 Surface and Volume Properties
  Accessible surface: 622.761  Positive charged surface: 282.185  Negative charged surface: 340.577  Volume: 330.5
  Hydrophobic surface: 400.048  Hydrophilic surface: 222.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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:


MMs01468927
ENAMINE-ZINC03486966