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NCID-ZINC01663293

 MMsINC code: MMs02299777
Type: Neutral
Formula: C15H9ClN2O5S2
SMILES:   Clc1cc2SC(=NS(=O)(=O)c2cc1C)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H9ClN2O5S2/c1-8-5-13-12(7-11(8)16)24-15(17-25(13,22)23)14(19)9-3-2-4-10(6-9)18(20)21/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.831 g/mol  logS: -6.47834  SlogP: 3.63242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266263  Sterimol/B1: 2.70305  Sterimol/B2: 3.33356  Sterimol/B3: 4.81396
  Sterimol/B4: 5.29881  Sterimol/L: 17.6749 
 
 Surface and Volume Properties
  Accessible surface: 563.932  Positive charged surface: 181.195  Negative charged surface: 382.737  Volume: 300.375
  Hydrophobic surface: 333.129  Hydrophilic surface: 230.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.