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PUBCHEM-ZINC01208861

 MMsINC code: MMs02788279
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C17H18ClN3O4S/c18-15-4-6-17(7-5-15)26(24,25)20-10-8-19(9-11-20)13-14-2-1-3-16(12-14)21(22)23/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.63759  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112405  Sterimol/B1: 2.61415  Sterimol/B2: 4.27718  Sterimol/B3: 4.57807
  Sterimol/B4: 6.76101  Sterimol/L: 17.2613 
 
 Surface and Volume Properties
  Accessible surface: 604.373  Positive charged surface: 293.024  Negative charged surface: 311.35  Volume: 337.75
  Hydrophobic surface: 456.6  Hydrophilic surface: 147.773
 
 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


MMs02788280
PUBCHEM-ZINC01208861