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ENAMINE-ZINC00667827

 MMsINC code: MMs01234889
Type: Neutral
Formula: C21H16ClN3O3S2
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C21H16ClN3O3S2/c22-20-10-9-19(29-20)18-11-16(15-3-1-2-4-17(15)25-18)21(26)24-12-13-5-7-14(8-6-13)30(23,27)28/h1-11H,12H2,(H,24,26)(H2,23,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.962 g/mol  logS: -7.17734  SlogP: 4.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329559  Sterimol/B1: 2.5496  Sterimol/B2: 3.59193  Sterimol/B3: 3.75354
  Sterimol/B4: 12.0351  Sterimol/L: 18.49 
 
 Surface and Volume Properties
  Accessible surface: 706.756  Positive charged surface: 307.027  Negative charged surface: 394.193  Volume: 385.5
  Hydrophobic surface: 518.665  Hydrophilic surface: 188.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01234890
ENAMINE-ZINC00667827