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CHEMDIV-ZINC06748300

 MMsINC code: MMs01010639
Type: Neutral
Formula: C17H19N3O4S
SMILES:   S(CC)C=1NC(=O)C2=C(NC(=O)CC2c2cc(OCC)c(O)cc2)N=1
InChI:   InChI=1/C17H19N3O4S/c1-3-24-12-7-9(5-6-11(12)21)10-8-13(22)18-15-14(10)16(23)20-17(19-15)25-4-2/h5-7,10,21H,3-4,8H2,1-2H3,(H2,18,19,20,22,23)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -4.3289  SlogP: 1.8449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127625  Sterimol/B1: 2.73575  Sterimol/B2: 4.74705  Sterimol/B3: 4.9221
  Sterimol/B4: 7.19321  Sterimol/L: 17.6726 
 
 Surface and Volume Properties
  Accessible surface: 606.409  Positive charged surface: 394.553  Negative charged surface: 211.855  Volume: 319.5
  Hydrophobic surface: 320.305  Hydrophilic surface: 286.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.