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ENAMINE-ZINC02624818

 MMsINC code: MMs01257942
Type: Neutral
Formula: C17H13Cl2N5O3S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1nc(Nc2ccc(S(=O)(=O)N)cc2)ccn1
InChI:   InChI=1/C17H13Cl2N5O3S/c18-11-7-10(8-12(19)9-11)16(25)24-17-21-6-5-15(23-17)22-13-1-3-14(4-2-13)28(20,26)27/h1-9H,(H2,20,26,27)(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.295 g/mol  logS: -6.48624  SlogP: 3.4267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245257  Sterimol/B1: 2.37497  Sterimol/B2: 3.8303  Sterimol/B3: 6.25441
  Sterimol/B4: 6.70073  Sterimol/L: 17.8633 
 
 Surface and Volume Properties
  Accessible surface: 652.725  Positive charged surface: 295.001  Negative charged surface: 357.724  Volume: 349.375
  Hydrophobic surface: 437.046  Hydrophilic surface: 215.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01257943
ENAMINE-ZINC02624818