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NCID-ZINC05733635

 MMsINC code: MMs02492197
Type: Neutral
Formula: C10H12Cl2N4O6S
SMILES:   ClCCN(CCCl)c1cc(S(=O)(=O)N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C10H12Cl2N4O6S/c11-1-3-14(4-2-12)7-6-10(23(13,21)22)9(16(19)20)5-8(7)15(17)18/h5-6H,1-4H2,(H2,13,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.2 g/mol  logS: -4.64992  SlogP: 1.4344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.356537  Sterimol/B1: 4.02721  Sterimol/B2: 5.41977  Sterimol/B3: 5.79218
  Sterimol/B4: 5.79912  Sterimol/L: 11.1983 
 
 Surface and Volume Properties
  Accessible surface: 524.595  Positive charged surface: 181.155  Negative charged surface: 343.44  Volume: 281
  Hydrophobic surface: 132.074  Hydrophilic surface: 392.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.