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PUBCHEM-ZINC00604302

 MMsINC code: MMs02711560
Type: Neutral
Formula: C20H17Cl2N3O2S
SMILES:   Clc1ccccc1C(=O)c1cc(Cl)ccc1N(C(=O)CSc1nccn1C)C
InChI:   InChI=1/C20H17Cl2N3O2S/c1-24-10-9-23-20(24)28-12-18(26)25(2)17-8-7-13(21)11-15(17)19(27)14-5-3-4-6-16(14)22/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.347 g/mol  logS: -6.93808  SlogP: 5.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117387  Sterimol/B1: 2.4071  Sterimol/B2: 4.18143  Sterimol/B3: 6.01717
  Sterimol/B4: 7.35548  Sterimol/L: 16.7178 
 
 Surface and Volume Properties
  Accessible surface: 667.859  Positive charged surface: 371.942  Negative charged surface: 295.917  Volume: 379
  Hydrophobic surface: 572.415  Hydrophilic surface: 95.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.