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NCID-ZINC01703477

 MMsINC code: MMs02332505
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C)C(OC)=O)C
InChI:   InChI=1/C18H22N4O4S/c1-11(16(23)22-14(8-9-27-3)18(25)26-2)20-17(24)15-10-19-12-6-4-5-7-13(12)21-15/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,24)(H,22,23)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -3.08473  SlogP: 1.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847123  Sterimol/B1: 2.14362  Sterimol/B2: 5.70723  Sterimol/B3: 6.57826
  Sterimol/B4: 6.70467  Sterimol/L: 18.6767 
 
 Surface and Volume Properties
  Accessible surface: 700.002  Positive charged surface: 453.236  Negative charged surface: 246.766  Volume: 362.375
  Hydrophobic surface: 496.124  Hydrophilic surface: 203.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.