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PEAKDALE-ZINC01495805

 MMsINC code: MMs02609618
Type: Neutral
Formula: C24H27N5O2S
SMILES:   S(=O)(=O)(CCN1Cc2c(nc(nc2N2CCCC2)-c2ccncc2)CC1)c1ccccc1
InChI:   InChI=1/C24H27N5O2S/c30-32(31,20-6-2-1-3-7-20)17-16-28-15-10-22-21(18-28)24(29-13-4-5-14-29)27-23(26-22)19-8-11-25-12-9-19/h1-3,6-9,11-12H,4-5,10,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.579 g/mol  logS: -4.64958  SlogP: 3.23717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488304  Sterimol/B1: 3.37056  Sterimol/B2: 4.63385  Sterimol/B3: 5.74061
  Sterimol/B4: 7.35255  Sterimol/L: 20.3486 
 
 Surface and Volume Properties
  Accessible surface: 738.131  Positive charged surface: 505.82  Negative charged surface: 227.135  Volume: 423.25
  Hydrophobic surface: 631.219  Hydrophilic surface: 106.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs02609619
PEAKDALE-ZINC01495805