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IBS-ZINC01773545

 MMsINC code: MMs01773940
Type: Neutral
Formula: C26H32N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)CCCOc2ccc(cc2)C(C)(C)C
)cc1
InChI:   InChI=1/C26H32N4O4S/c1-18-17-24(28-19(2)27-18)30-35(32,33)23-14-10-21(11-15-23)29-25(31)7-6-16-34-22-12-8-20(9-13-22)26(3,4)5/h8-15,17H,6-7,16H2,1-5H3,(H,29,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.632 g/mol  logS: -6.7166  SlogP: 4.98944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030373  Sterimol/B1: 2.18072  Sterimol/B2: 2.33297  Sterimol/B3: 6.54633
  Sterimol/B4: 8.03314  Sterimol/L: 25.1438 
 
 Surface and Volume Properties
  Accessible surface: 837.466  Positive charged surface: 520.571  Negative charged surface: 316.895  Volume: 473.25
  Hydrophobic surface: 624.241  Hydrophilic surface: 213.225
 
 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.