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RSCI-ZINC01034774

 MMsINC code: MMs03911649
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1N1CCC(CC1)C(O)=O)Cc1ccccc1)c1ncn(c1)C
InChI:   InChI=1/C24H28N4O4S/c1-26-17-23(25-18-26)33(31,32)28(15-19-7-3-2-4-8-19)16-21-9-5-6-10-22(21)27-13-11-20(12-14-27)24(29)30/h2-10,17-18,20H,11-16H2,1H3,(H,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -3.87584  SlogP: 4.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191013  Sterimol/B1: 2.19488  Sterimol/B2: 3.17409  Sterimol/B3: 6.20691
  Sterimol/B4: 12.6788  Sterimol/L: 16.5323 
 
 Surface and Volume Properties
  Accessible surface: 717  Positive charged surface: 476.064  Negative charged surface: 240.936  Volume: 435.5
  Hydrophobic surface: 542.883  Hydrophilic surface: 174.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03911650
RSCI-ZINC01034774