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IBS-ZINC04682436

 MMsINC code: MMs01888778
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1cc(N2C(=O)C(NCc3ccc(S(=O)(=O)N)cc3)CC2=O)ccc1C
InChI:   InChI=1/C18H18ClN3O4S/c1-11-2-5-13(8-15(11)19)22-17(23)9-16(18(22)24)21-10-12-3-6-14(7-4-12)27(20,25)26/h2-8,16,21H,9-10H2,1H3,(H2,20,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -4.55526  SlogP: 1.98392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515871  Sterimol/B1: 2.52265  Sterimol/B2: 3.28744  Sterimol/B3: 4.52327
  Sterimol/B4: 7.46612  Sterimol/L: 19.4131 
 
 Surface and Volume Properties
  Accessible surface: 647.347  Positive charged surface: 325.613  Negative charged surface: 321.734  Volume: 346.375
  Hydrophobic surface: 430.355  Hydrophilic surface: 216.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01888779
IBS-ZINC04682436