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PHARMEK-ZINC01876192

 MMsINC code: MMs02623737
Type: Neutral
Formula: C21H18N4O3S3
SMILES:   S1\C(=C\c2cn(nc2-c2cc(S(=O)(=O)N(C)C)ccc2)-c2ccccc2)\C(=O)N=
C1S
InChI:   InChI=1/C21H18N4O3S3/c1-24(2)31(27,28)17-10-6-7-14(11-17)19-15(12-18-20(26)22-21(29)30-18)13-25(23-19)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,22,26,29)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.598 g/mol  logS: -6.85128  SlogP: 3.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649604  Sterimol/B1: 2.4028  Sterimol/B2: 5.31195  Sterimol/B3: 5.57336
  Sterimol/B4: 9.90281  Sterimol/L: 16.7556 
 
 Surface and Volume Properties
  Accessible surface: 722.311  Positive charged surface: 361.158  Negative charged surface: 361.154  Volume: 408.625
  Hydrophobic surface: 480.097  Hydrophilic surface: 242.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.