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IBS-ZINC04023009

 MMsINC code: MMs01874234
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C18H18N4O4S/c23-16-14-4-1-2-5-15(14)17(24)22(16)12-6-8-13(9-7-12)27(25,26)21-18-19-10-3-11-20-18/h3,6-11,14-15H,1-2,4-5H2,(H,19,20,21)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.27935  SlogP: 1.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565544  Sterimol/B1: 2.55998  Sterimol/B2: 2.8772  Sterimol/B3: 4.55244
  Sterimol/B4: 7.94329  Sterimol/L: 16.8339 
 
 Surface and Volume Properties
  Accessible surface: 586.706  Positive charged surface: 370.686  Negative charged surface: 216.02  Volume: 329.875
  Hydrophobic surface: 410.838  Hydrophilic surface: 175.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.