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IBS-ZINC02321281

 MMsINC code: MMs01831753
Type: Neutral
Formula: C21H21N5O6S2
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)c
c1
InChI:   InChI=1/C21H21N5O6S2/c1-30-15-8-4-13(5-9-15)19(27)25-21(33)22-14-6-10-16(11-7-14)34(28,29)26-17-12-18(31-2)24-20(23-17)32-3/h4-12H,1-3H3,(H,23,24,26)(H2,22,25,27,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.56 g/mol  logS: -6.75846  SlogP: 2.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340307  Sterimol/B1: 2.38579  Sterimol/B2: 3.66747  Sterimol/B3: 4.54452
  Sterimol/B4: 8.92178  Sterimol/L: 22.0727 
 
 Surface and Volume Properties
  Accessible surface: 764.465  Positive charged surface: 489.117  Negative charged surface: 275.347  Volume: 425.375
  Hydrophobic surface: 515.629  Hydrophilic surface: 248.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.