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NIH-ZINC04056904

 MMsINC code: MMs02529592
Type: Neutral
Formula: C24H26N4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC2N(Cc3ccccc3)C(=O)c3c2nccc3)cc1
InChI:   InChI=1/C24H26N4O3S/c1-3-27(4-2)32(30,31)20-14-12-19(13-15-20)26-23-22-21(11-8-16-25-22)24(29)28(23)17-18-9-6-5-7-10-18/h5-16,23,26H,3-4,17H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.563 g/mol  logS: -4.24961  SlogP: 4.2407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114762  Sterimol/B1: 2.51754  Sterimol/B2: 5.9638  Sterimol/B3: 6.08303
  Sterimol/B4: 6.33377  Sterimol/L: 17.8075 
 
 Surface and Volume Properties
  Accessible surface: 681.917  Positive charged surface: 418.556  Negative charged surface: 263.36  Volume: 427
  Hydrophobic surface: 525.238  Hydrophilic surface: 156.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.