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CHEMSTAR-ZINC04545647

 MMsINC code: MMs01117057
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OCC)c1\N=C\c1ncccc1)C
InChI:   InChI=1/C24H25N3O2S/c1-3-29-20-10-5-4-9-19(20)27-23(28)22-18-12-11-16(2)14-21(18)30-24(22)26-15-17-8-6-7-13-25-17/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,27,28)/b26-15+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.12102  SlogP: 5.66944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147244  Sterimol/B1: 2.22057  Sterimol/B2: 2.71303  Sterimol/B3: 7.47754
  Sterimol/B4: 10.737  Sterimol/L: 17.2151 
 
 Surface and Volume Properties
  Accessible surface: 748.511  Positive charged surface: 502.093  Negative charged surface: 246.418  Volume: 408.25
  Hydrophobic surface: 636.631  Hydrophilic surface: 111.88
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.