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NIH-ZINC04388817

 MMsINC code: MMs02535143
Type: Neutral
Formula: C24H26N8O2S
SMILES:   S(=O)(=O)(Cn1nnnc1C(N1CCN(CC1)c1ncccn1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H26N8O2S/c1-19-8-10-21(11-9-19)35(33,34)18-32-23(27-28-29-32)22(20-6-3-2-4-7-20)30-14-16-31(17-15-30)24-25-12-5-13-26-24/h2-13,22H,14-18H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.592 g/mol  logS: -4.19028  SlogP: 2.47642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121085  Sterimol/B1: 2.23938  Sterimol/B2: 2.66789  Sterimol/B3: 7.21288
  Sterimol/B4: 10.2142  Sterimol/L: 20.1469 
 
 Surface and Volume Properties
  Accessible surface: 753.607  Positive charged surface: 467.671  Negative charged surface: 252.331  Volume: 448.375
  Hydrophobic surface: 644.138  Hydrophilic surface: 109.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02535144
NIH-ZINC04388817