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NCID-ZINC05124731

 MMsINC code: MMs02443872
Type: Neutral
Formula: C16H19ClN2O4S
SMILES:   ClC1C2C(CCCC2)C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChI:   InChI=1/C16H19ClN2O4S/c17-13-6-8-15(12-4-2-1-3-11(12)13)24-16-7-5-10(18(20)21)9-14(16)19(22)23/h5,7,9,11-13,15H,1-4,6,8H2/t11-,12-,13-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.857 g/mol  logS: -7.03988  SlogP: 5.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843535  Sterimol/B1: 2.58766  Sterimol/B2: 4.21377  Sterimol/B3: 4.49143
  Sterimol/B4: 6.10387  Sterimol/L: 15.8941 
 
 Surface and Volume Properties
  Accessible surface: 552.006  Positive charged surface: 263.356  Negative charged surface: 288.649  Volume: 310.75
  Hydrophobic surface: 329.592  Hydrophilic surface: 222.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.