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MAYBRIDGE-ZINC03126464

 MMsINC code: MMs02160795
Type: Neutral
Formula: C19H19ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C19H19ClN4O3S/c20-15-6-8-16(9-7-15)28(26,27)23-18-5-2-1-4-17(18)19(25)22-10-3-12-24-13-11-21-14-24/h1-2,4-9,11,13-14,23H,3,10,12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -4.42148  SlogP: 3.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989643  Sterimol/B1: 2.11103  Sterimol/B2: 3.57099  Sterimol/B3: 6.38098
  Sterimol/B4: 8.89691  Sterimol/L: 17.4192 
 
 Surface and Volume Properties
  Accessible surface: 667.937  Positive charged surface: 377.602  Negative charged surface: 290.335  Volume: 366
  Hydrophobic surface: 529.642  Hydrophilic surface: 138.295
 
 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: no related molecules available.