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PUBCHEM-ZINC00985308

 MMsINC code: MMs02749777
Type: Neutral
Formula: C27H21N5O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2
)cc1
InChI:   InChI=1/C27H21N5O3S/c1-18-15-16-28-27(29-18)32-36(34,35)21-13-11-20(12-14-21)30-26(33)23-17-25(19-7-3-2-4-8-19)31-24-10-6-5-9-22(23)24/h2-17H,1H3,(H,30,33)(H,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.563 g/mol  logS: -7.81842  SlogP: 5.05332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363739  Sterimol/B1: 2.43672  Sterimol/B2: 5.3373  Sterimol/B3: 5.98446
  Sterimol/B4: 8.19615  Sterimol/L: 20.548 
 
 Surface and Volume Properties
  Accessible surface: 775.279  Positive charged surface: 419.011  Negative charged surface: 345.448  Volume: 445.5
  Hydrophobic surface: 620.216  Hydrophilic surface: 155.063
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.