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PUBCHEM-ZINC02423382

 MMsINC code: MMs02887397
Type: Neutral
Formula: C27H32N2O2S
SMILES:   S(=O)(=O)(N1C2CCCc3c2n(CC1)c1c3cc(cc1)C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C27H32N2O2S/c30-32(31,19-20-8-3-1-4-9-20)29-17-16-28-25-15-14-22(21-10-5-2-6-11-21)18-24(25)23-12-7-13-26(29)27(23)28/h1,3-4,8-9,14-15,18,21,26H,2,5-7,10-13,16-17,19H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.631 g/mol  logS: -7.03144  SlogP: 6.54027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030229  Sterimol/B1: 3.63999  Sterimol/B2: 3.8507  Sterimol/B3: 4.45145
  Sterimol/B4: 5.12921  Sterimol/L: 22.7727 
 
 Surface and Volume Properties
  Accessible surface: 723.991  Positive charged surface: 491.325  Negative charged surface: 226.708  Volume: 438
  Hydrophobic surface: 674.958  Hydrophilic surface: 49.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.