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NCID-ZINC01598686

 MMsINC code: MMs02252170
Type: Neutral
Formula: C10H11ClN2O4S
SMILES:   ClC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C)C
InChI:   InChI=1/C10H11ClN2O4S/c1-10(2,11)6-18-9-4-3-7(12(14)15)5-8(9)13(16)17/h3-5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.727 g/mol  logS: -5.40644  SlogP: 4.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412935  Sterimol/B1: 2.42269  Sterimol/B2: 4.28291  Sterimol/B3: 4.76849
  Sterimol/B4: 5.22085  Sterimol/L: 14.2627 
 
 Surface and Volume Properties
  Accessible surface: 466.149  Positive charged surface: 176.85  Negative charged surface: 289.299  Volume: 234.625
  Hydrophobic surface: 211.924  Hydrophilic surface: 254.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.