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CHEMDIV-ZINC06783265

 MMsINC code: MMs01022812
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1ncc(cc1)C
InChI:   InChI=1/C24H25N3O2S/c1-15(2)14-27-22(19-9-6-12-30-19)21(17-7-4-5-8-18(17)24(27)29)23(28)26-20-11-10-16(3)13-25-20/h4-13,15,21-22H,14H2,1-3H3,(H,25,26,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.99879  SlogP: 5.12242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206644  Sterimol/B1: 4.56478  Sterimol/B2: 5.50929  Sterimol/B3: 6.32906
  Sterimol/B4: 6.51623  Sterimol/L: 17.0646 
 
 Surface and Volume Properties
  Accessible surface: 666.869  Positive charged surface: 414.319  Negative charged surface: 252.55  Volume: 404
  Hydrophobic surface: 589.596  Hydrophilic surface: 77.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.