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NIH-ZINC06577145

 MMsINC code: MMs02541420
Type: Neutral
Formula: C24H32N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCN(CC1)C1CCCC1)c1c2ncccc2ccc1
InChI:   InChI=1/C24H32N4O3S/c29-24(27-17-15-26(16-18-27)21-7-1-2-8-21)20-10-13-28(14-11-20)32(30,31)22-9-3-5-19-6-4-12-25-23(19)22/h3-6,9,12,20-21H,1-2,7-8,10-11,13-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.611 g/mol  logS: -3.26507  SlogP: 2.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120628  Sterimol/B1: 3.76264  Sterimol/B2: 5.31526  Sterimol/B3: 5.77687
  Sterimol/B4: 5.93537  Sterimol/L: 17.9457 
 
 Surface and Volume Properties
  Accessible surface: 695.765  Positive charged surface: 489.226  Negative charged surface: 202.099  Volume: 431.25
  Hydrophobic surface: 607.9  Hydrophilic surface: 87.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02541421
NIH-ZINC06577145