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CHEMBLOCK-ZINC04558200

 MMsINC code: MMs00556908
Type: Neutral
Formula: C9H11N3O6S
SMILES:   S(=O)(=O)(N(C)C)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C9H11N3O6S/c1-6-8(11(13)14)4-7(5-9(6)12(15)16)19(17,18)10(2)3/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.268 g/mol  logS: -3.03937  SlogP: 1.06172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925605  Sterimol/B1: 2.76831  Sterimol/B2: 4.21536  Sterimol/B3: 5.34007
  Sterimol/B4: 5.34012  Sterimol/L: 11.8192 
 
 Surface and Volume Properties
  Accessible surface: 445.132  Positive charged surface: 216.049  Negative charged surface: 229.083  Volume: 220.375
  Hydrophobic surface: 245.32  Hydrophilic surface: 199.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.