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NIH-ZINC06528610

 MMsINC code: MMs02538540
Type: Neutral
Formula: C20H18N6O4S2
SMILES:   S1C=C(N2C1=NC=C(C(=O)Nc1ccc(S(=O)(=O)Nc3nc(nc(c3)C)C)cc1)C2=
O)C
InChI:   InChI=1/C20H18N6O4S2/c1-11-8-17(23-13(3)22-11)25-32(29,30)15-6-4-14(5-7-15)24-18(27)16-9-21-20-26(19(16)28)12(2)10-31-20/h4-10H,1-3H3,(H,24,27)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.534 g/mol  logS: -4.69472  SlogP: 2.52294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928112  Sterimol/B1: 2.38226  Sterimol/B2: 4.34831  Sterimol/B3: 5.84738
  Sterimol/B4: 7.56893  Sterimol/L: 19.381 
 
 Surface and Volume Properties
  Accessible surface: 699.872  Positive charged surface: 377.767  Negative charged surface: 322.105  Volume: 395.125
  Hydrophobic surface: 457.676  Hydrophilic surface: 242.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.