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IBS-ZINC01297965

 MMsINC code: MMs01766383
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])ccc2)\C(=O)N(c2cc(O)ccc2)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-13-6-2-4-11(9-13)17-15(20)14(24-16(17)23)8-10-3-1-5-12(7-10)18(21)22/h1-9,19H/b14-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -6.49009  SlogP: 3.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589054  Sterimol/B1: 3.00102  Sterimol/B2: 3.70391  Sterimol/B3: 4.16481
  Sterimol/B4: 6.57029  Sterimol/L: 16.4551 
 
 Surface and Volume Properties
  Accessible surface: 549.897  Positive charged surface: 221.702  Negative charged surface: 328.195  Volume: 294.625
  Hydrophobic surface: 299.211  Hydrophilic surface: 250.686
 
 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.