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IFLAB-ZINC02711865

 MMsINC code: MMs01998893
Type: Neutral
Formula: C16H13Cl2N3O4S2
SMILES:   Clc1cc(Cl)ccc1CSC1=NCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13Cl2N3O4S2/c17-12-2-1-11(15(18)9-12)10-26-16-19-7-8-20(16)27(24,25)14-5-3-13(4-6-14)21(22)23/h1-6,9H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.335 g/mol  logS: -7.02223  SlogP: 4.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856369  Sterimol/B1: 3.88694  Sterimol/B2: 4.0059  Sterimol/B3: 4.02697
  Sterimol/B4: 8.5524  Sterimol/L: 16.7965 
 
 Surface and Volume Properties
  Accessible surface: 637.895  Positive charged surface: 263.572  Negative charged surface: 374.322  Volume: 348.375
  Hydrophobic surface: 474.455  Hydrophilic surface: 163.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.