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PUBCHEM-ZINC00964253

 MMsINC code: MMs02745603
Type: Neutral
Formula: C25H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C25H30N2O2S/c1-18-12-14-20(15-13-18)24(29)27-22(17-30-25(27)21-10-6-3-7-11-21)23(28)26-16-19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21-22,25H,3,6-7,10-11,16-17H2,1H3,(H,26,28)/t22-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.593 g/mol  logS: -7.03523  SlogP: 5.04182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912805  Sterimol/B1: 2.5661  Sterimol/B2: 4.2649  Sterimol/B3: 4.7717
  Sterimol/B4: 9.46392  Sterimol/L: 17.9894 
 
 Surface and Volume Properties
  Accessible surface: 700.672  Positive charged surface: 445.021  Negative charged surface: 255.651  Volume: 415.625
  Hydrophobic surface: 619.12  Hydrophilic surface: 81.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.