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CHEMDIV-ZINC04003944

 MMsINC code: MMs00922309
Type: Neutral
Formula: C14H18N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(C)c(cc1)C)C)c1[nH]cnc1
InChI:   InChI=1/C14H18N4O3S/c1-10-4-5-12(6-11(10)2)17-13(19)8-18(3)22(20,21)14-7-15-9-16-14/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.389 g/mol  logS: -3.15819  SlogP: 1.28574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126399  Sterimol/B1: 2.88813  Sterimol/B2: 4.52995  Sterimol/B3: 4.89546
  Sterimol/B4: 5.74551  Sterimol/L: 14.5671 
 
 Surface and Volume Properties
  Accessible surface: 547.018  Positive charged surface: 368.781  Negative charged surface: 178.237  Volume: 290.125
  Hydrophobic surface: 417.273  Hydrophilic surface: 129.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.