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PUBCHEM-ZINC01085409

 MMsINC code: MMs02766742
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)C1N(S(=O)(=O)c2c3c(ccc2)cccc3)CCC1
InChI:   InChI=1/C20H18ClN3O3S/c21-15-10-11-19(22-13-15)23-20(25)17-8-4-12-24(17)28(26,27)18-9-3-6-14-5-1-2-7-16(14)18/h1-3,5-7,9-11,13,17H,4,8,12H2,(H,22,23,25)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -5.51254  SlogP: 3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111944  Sterimol/B1: 2.097  Sterimol/B2: 4.21158  Sterimol/B3: 5.80477
  Sterimol/B4: 7.51422  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 599.839  Positive charged surface: 315.983  Negative charged surface: 274.651  Volume: 357.625
  Hydrophobic surface: 519.252  Hydrophilic surface: 80.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.