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ENAMINE-ZINC03533977

 MMsINC code: MMs01495237
Type: Neutral
Formula: C23H21N3O3S
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)C1=Nc2c(cccc2)C(=O)N1CC1OCCC1
InChI:   InChI=1/C23H21N3O3S/c27-21(18-12-24-19-9-3-1-7-16(18)19)14-30-23-25-20-10-4-2-8-17(20)22(28)26(23)13-15-6-5-11-29-15/h1-4,7-10,12,15,24H,5-6,11,13-14H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.21747  SlogP: 4.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326114  Sterimol/B1: 3.12297  Sterimol/B2: 4.12557  Sterimol/B3: 4.28581
  Sterimol/B4: 9.52984  Sterimol/L: 17.761 
 
 Surface and Volume Properties
  Accessible surface: 686.504  Positive charged surface: 421.684  Negative charged surface: 258.976  Volume: 387
  Hydrophobic surface: 556.198  Hydrophilic surface: 130.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.