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IFLAB-ZINC04497781

 MMsINC code: MMs02055642
Type: Neutral
Formula: C16H14ClN3O5S
SMILES:   Clc1ccc(N2CC(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChI:   InChI=1/C16H14ClN3O5S/c17-11-1-3-13(4-2-11)19-10-12(9-16(19)21)18-26(24,25)15-7-5-14(6-8-15)20(22)23/h1-8,12,18H,9-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.823 g/mol  logS: -4.66858  SlogP: 2.332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762877  Sterimol/B1: 2.80808  Sterimol/B2: 3.64522  Sterimol/B3: 4.22076
  Sterimol/B4: 6.59791  Sterimol/L: 18.2389 
 
 Surface and Volume Properties
  Accessible surface: 579.921  Positive charged surface: 233.21  Negative charged surface: 346.711  Volume: 318.25
  Hydrophobic surface: 387.392  Hydrophilic surface: 192.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.