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PUBCHEM-ZINC02799419

 MMsINC code: MMs02929894
Type: Neutral
Formula: C20H13Cl2N5O4S
SMILES:   Clc1cc(Cl)ccc1-c1onc(c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChI:   InChI=1/C20H13Cl2N5O4S/c21-12-2-7-15(16(22)10-12)18-11-17(26-31-18)19(28)25-13-3-5-14(6-4-13)32(29,30)27-20-23-8-1-9-24-20/h1-11H,(H,25,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.327 g/mol  logS: -7.18434  SlogP: 4.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030843  Sterimol/B1: 2.52737  Sterimol/B2: 3.02394  Sterimol/B3: 4.79961
  Sterimol/B4: 7.60279  Sterimol/L: 22.6323 
 
 Surface and Volume Properties
  Accessible surface: 707.626  Positive charged surface: 325.229  Negative charged surface: 382.398  Volume: 387.25
  Hydrophobic surface: 517.819  Hydrophilic surface: 189.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.