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MAYBRIDGE-ZINC00103584

 MMsINC code: MMs02132152
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1cc2C=C([N+](=O)[O-])C(Oc2cc1)c1ccc(SC)cc1
InChI:   InChI=1/C16H12ClNO3S/c1-22-13-5-2-10(3-6-13)16-14(18(19)20)9-11-8-12(17)4-7-15(11)21-16/h2-9,16H,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.795 g/mol  logS: -6.41333  SlogP: 4.9087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183339  Sterimol/B1: 3.10755  Sterimol/B2: 4.27828  Sterimol/B3: 4.85809
  Sterimol/B4: 7.92908  Sterimol/L: 12.1313 
 
 Surface and Volume Properties
  Accessible surface: 520.736  Positive charged surface: 205.057  Negative charged surface: 315.679  Volume: 283
  Hydrophobic surface: 390.115  Hydrophilic surface: 130.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.