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NCID-ZINC05741470

 MMsINC code: MMs02492836
Type: Neutral
Formula: C12H15ClN4O8S
SMILES:   ClCCN(CCOS(=O)(=O)C)c1cc(C(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O
-]
InChI:   InChI=1/C12H15ClN4O8S/c1-26(23,24)25-5-4-15(3-2-13)10-6-8(12(14)18)9(16(19)20)7-11(10)17(21)22/h6-7H,2-5H2,1H3,(H2,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.791 g/mol  logS: -4.27588  SlogP: 0.6233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150083  Sterimol/B1: 4.20143  Sterimol/B2: 4.86923  Sterimol/B3: 5.49198
  Sterimol/B4: 5.70238  Sterimol/L: 15.0743 
 
 Surface and Volume Properties
  Accessible surface: 565.405  Positive charged surface: 230.81  Negative charged surface: 334.595  Volume: 309
  Hydrophobic surface: 187.952  Hydrophilic surface: 377.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.