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PUBCHEM-ZINC06095051

 MMsINC code: MMs03541124
Type: Ionized
Formula: C20H21ClN3O2S+
SMILES:   Clc1ccc(cc1)\C=C\C[NH2+]CCNS(=O)(=O)c1c2c(ccc1)cncc2
InChI:   InChI=1/C20H20ClN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+1/b3-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.926 g/mol  logS: -4.59316  SlogP: 2.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644061  Sterimol/B1: 2.5879  Sterimol/B2: 2.89084  Sterimol/B3: 5.44151
  Sterimol/B4: 7.03958  Sterimol/L: 20.6694 
 
 Surface and Volume Properties
  Accessible surface: 683.455  Positive charged surface: 396.322  Negative charged surface: 278.278  Volume: 373.625
  Hydrophobic surface: 545.545  Hydrophilic surface: 137.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03541123
PUBCHEM-ZINC06095051