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NCID-ZINC01578840

 MMsINC code: MMs02236762
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.79 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: 0.186878  Sterimol/B1: 3.27793  Sterimol/B2: 3.614  Sterimol/B3: 5.92092
  Sterimol/B4: 5.93216  Sterimol/L: 14.1299 
 
 Surface and Volume Properties
  Accessible surface: 538.592  Positive charged surface: 251.209  Negative charged surface: 287.383  Volume: 309.75
  Hydrophobic surface: 319.55  Hydrophilic surface: 219.042
 
 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.