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IBS-ZINC02131509

 MMsINC code: MMs01793032
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(CCC(NC(=O)C(N1C=Nc2c(cccc2)C1=O)C(C)C)C(O)=O)C
InChI:   InChI=1/C18H23N3O4S/c1-11(2)15(16(22)20-14(18(24)25)8-9-26-3)21-10-19-13-7-5-4-6-12(13)17(21)23/h4-7,10-11,14-15H,8-9H2,1-3H3,(H,20,22)(H,24,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -4.07455  SlogP: 2.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157929  Sterimol/B1: 2.54732  Sterimol/B2: 2.64384  Sterimol/B3: 6.27261
  Sterimol/B4: 8.35888  Sterimol/L: 16.3688 
 
 Surface and Volume Properties
  Accessible surface: 634.643  Positive charged surface: 375.964  Negative charged surface: 258.678  Volume: 350.875
  Hydrophobic surface: 412.821  Hydrophilic surface: 221.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01793033
IBS-ZINC02131509