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CHEMDIV-ZINC00998883

 MMsINC code: MMs00861330
Type: Neutral
Formula: C20H14ClN3O3S2
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C20H14ClN3O3S2/c21-19-10-9-18(28-19)17-11-15(14-3-1-2-4-16(14)24-17)20(25)23-12-5-7-13(8-6-12)29(22,26)27/h1-11H,(H,23,25)(H2,22,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.935 g/mol  logS: -7.2333  SlogP: 4.5164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188873  Sterimol/B1: 2.46553  Sterimol/B2: 2.955  Sterimol/B3: 3.24296
  Sterimol/B4: 12.2699  Sterimol/L: 18.0452 
 
 Surface and Volume Properties
  Accessible surface: 669.622  Positive charged surface: 279.024  Negative charged surface: 385.407  Volume: 365
  Hydrophobic surface: 490.494  Hydrophilic surface: 179.128
 
 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


MMs00861331
CHEMDIV-ZINC00998883