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NCID-ZINC05215356

 MMsINC code: MMs02449547
Type: Neutral
Formula: C12H13ClN2O5S
SMILES:   ClC1CCCCC1S(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13ClN2O5S/c13-9-3-1-2-4-11(9)21(20)12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2/t9-,11-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=96.1839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.764 g/mol  logS: -4.97671  SlogP: 3.5805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133975  Sterimol/B1: 3.02066  Sterimol/B2: 3.48558  Sterimol/B3: 4.63995
  Sterimol/B4: 5.64065  Sterimol/L: 13.8582 
 
 Surface and Volume Properties
  Accessible surface: 480.277  Positive charged surface: 207.617  Negative charged surface: 272.66  Volume: 257.75
  Hydrophobic surface: 256.705  Hydrophilic surface: 223.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.