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PUBCHEM-ZINC02002750

 MMsINC code: MMs02844549
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1c2c(cc(cc2)COC(=O)C)C(N2CCN(CC2)C)Cc2c1cccc2
InChI:   InChI=1/C22H26N2O2S/c1-16(25)26-15-17-7-8-22-19(13-17)20(24-11-9-23(2)10-12-24)14-18-5-3-4-6-21(18)27-22/h3-8,13,20H,9-12,14-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -4.72128  SlogP: 4.10737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10213  Sterimol/B1: 3.62272  Sterimol/B2: 3.94364  Sterimol/B3: 4.17991
  Sterimol/B4: 8.86098  Sterimol/L: 16.8154 
 
 Surface and Volume Properties
  Accessible surface: 647.363  Positive charged surface: 443.44  Negative charged surface: 203.923  Volume: 376
  Hydrophobic surface: 563.093  Hydrophilic surface: 84.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02844550
PUBCHEM-ZINC02002750