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NCID-ZINC05543820

 MMsINC code: MMs02473136
Type: Tautomer
Formula: C20H29N3O3S
SMILES:   S=C1N(CCC1c1cc([nH]c1C(=O)\C=C(\N)/C)C(OCC)=O)CC(CC)C
InChI:   InChI=1/C20H29N3O3S/c1-5-12(3)11-23-8-7-14(19(23)27)15-10-16(20(25)26-6-2)22-18(15)17(24)9-13(4)21/h9-10,12,14,22H,5-8,11,21H2,1-4H3/b13-9+/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -4.46253  SlogP: 3.3994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633191  Sterimol/B1: 3.93736  Sterimol/B2: 4.38832  Sterimol/B3: 6.56896
  Sterimol/B4: 7.97751  Sterimol/L: 17.0463 
 
 Surface and Volume Properties
  Accessible surface: 690.062  Positive charged surface: 467.644  Negative charged surface: 222.418  Volume: 385.125
  Hydrophobic surface: 447.558  Hydrophilic surface: 242.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02473135
NCID-ZINC05543820