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OTAVA-ZINC05234197

 MMsINC code: MMs02589600
Type: Neutral
Formula: C16H11N3O4S3
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=S
InChI:   InChI=1/C16H11N3O4S3/c20-14(17-10-3-5-11(6-4-10)19(22)23)9-18-15(21)13(26-16(18)24)8-12-2-1-7-25-12/h1-8H,9H2,(H,17,20)/b13-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.479 g/mol  logS: -6.83128  SlogP: 3.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638507  Sterimol/B1: 3.35742  Sterimol/B2: 3.51546  Sterimol/B3: 5.55041
  Sterimol/B4: 6.31004  Sterimol/L: 18.9131 
 
 Surface and Volume Properties
  Accessible surface: 605.588  Positive charged surface: 230.925  Negative charged surface: 374.663  Volume: 325.875
  Hydrophobic surface: 357.727  Hydrophilic surface: 247.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.