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CHEMDIV-ZINC01895758

 MMsINC code: MMs00869236
Type: Ionized
Formula: C15H12N5O2S3-
SMILES:   s1cc(nc1Nc1ccc(S(=O)([O-])=[NH])cc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H12N5O2S3/c1-9-13(20-6-7-23-15(20)17-9)12-8-24-14(19-12)18-10-2-4-11(5-3-10)25(16,21)22/h2-8H,1H3,(H2-,16,18,19,21,22)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.492 g/mol  logS: -5.11876  SlogP: 3.56412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417538  Sterimol/B1: 2.30984  Sterimol/B2: 2.50481  Sterimol/B3: 4.31415
  Sterimol/B4: 7.04469  Sterimol/L: 19.2134 
 
 Surface and Volume Properties
  Accessible surface: 596.297  Positive charged surface: 243.023  Negative charged surface: 353.274  Volume: 320.125
  Hydrophobic surface: 425.257  Hydrophilic surface: 171.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00869235
CHEMDIV-ZINC01895758