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CHEMDIV-ZINC06783258

 MMsINC code: MMs01022807
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)NCc1cccnc1
InChI:   InChI=1/C24H25N3O2S/c1-16(2)15-27-22(20-10-6-12-30-20)21(18-8-3-4-9-19(18)24(27)29)23(28)26-14-17-7-5-11-25-13-17/h3-13,16,21-22H,14-15H2,1-2H3,(H,26,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.4711  SlogP: 4.7581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18308  Sterimol/B1: 2.30174  Sterimol/B2: 3.50006  Sterimol/B3: 6.88817
  Sterimol/B4: 9.43676  Sterimol/L: 17.057 
 
 Surface and Volume Properties
  Accessible surface: 678.304  Positive charged surface: 440.02  Negative charged surface: 238.283  Volume: 404
  Hydrophobic surface: 579.511  Hydrophilic surface: 98.793
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.