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ENAMINE-ZINC04965730

 MMsINC code: MMs01570442
Type: Neutral
Formula: C16H15ClN2O3S
SMILES:   Clc1ccccc1C(=O)Nc1cc(SCCC)ccc1[N+](=O)[O-]
InChI:   InChI=1/C16H15ClN2O3S/c1-2-9-23-11-7-8-15(19(21)22)14(10-11)18-16(20)12-5-3-4-6-13(12)17/h3-8,10H,2,9H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=95.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.826 g/mol  logS: -6.42977  SlogP: 5.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183137  Sterimol/B1: 2.71567  Sterimol/B2: 3.49475  Sterimol/B3: 4.16937
  Sterimol/B4: 7.17982  Sterimol/L: 18.3072 
 
 Surface and Volume Properties
  Accessible surface: 571.341  Positive charged surface: 268.31  Negative charged surface: 303.031  Volume: 305.75
  Hydrophobic surface: 423.126  Hydrophilic surface: 148.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.