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IFLAB-ZINC04176777

 MMsINC code: MMs02026308
Type: Neutral
Formula: C16H15ClN2O4S2
SMILES:   Clc1ccccc1C1SCCN1S(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H15ClN2O4S2/c1-11-6-7-12(10-15(11)19(20)21)25(22,23)18-8-9-24-16(18)13-4-2-3-5-14(13)17/h2-7,10,16H,8-9H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.891 g/mol  logS: -5.77278  SlogP: 4.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153278  Sterimol/B1: 3.21237  Sterimol/B2: 4.73195  Sterimol/B3: 5.42426
  Sterimol/B4: 5.76673  Sterimol/L: 12.7509 
 
 Surface and Volume Properties
  Accessible surface: 536  Positive charged surface: 235.723  Negative charged surface: 300.277  Volume: 319.625
  Hydrophobic surface: 370.164  Hydrophilic surface: 165.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.