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NIH-ZINC01124207

 MMsINC code: MMs02523032
Type: Neutral
Formula: C17H15Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1onc(n1)-c1cc(ccc1)C)C
InChI:   InChI=1/C17H15Cl2N3O3S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-22(2)26(23,24)15-9-13(18)6-7-14(15)19/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.297 g/mol  logS: -6.80769  SlogP: 4.43892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367216  Sterimol/B1: 3.41381  Sterimol/B2: 4.16239  Sterimol/B3: 4.29462
  Sterimol/B4: 6.26913  Sterimol/L: 18.2616 
 
 Surface and Volume Properties
  Accessible surface: 616.281  Positive charged surface: 291.144  Negative charged surface: 325.137  Volume: 341
  Hydrophobic surface: 522.06  Hydrophilic surface: 94.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.