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CHEMBLOCK-ZINC04071520

 MMsINC code: MMs00542014
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O4S/c15-14(16)11-6-5-7-12(10-11)19(17,18)13-8-3-1-2-4-9-13/h5-7,10H,1-4,8-9H2

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Potential Energy
Epot(MMFF94)=53.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -3.04459  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082806  Sterimol/B1: 2.46417  Sterimol/B2: 3.01878  Sterimol/B3: 3.89124
  Sterimol/B4: 6.50859  Sterimol/L: 13.7561 
 
 Surface and Volume Properties
  Accessible surface: 464.194  Positive charged surface: 245.71  Negative charged surface: 218.483  Volume: 245.5
  Hydrophobic surface: 334.709  Hydrophilic surface: 129.485
 
 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.