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IFLAB-ZINC02722545

 MMsINC code: MMs02002171
Type: Neutral
Formula: C27H30N4OS
SMILES:   S=C(Nc1cc(ccc1C)C)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C27H30N4OS/c1-18-7-8-19(2)26(14-18)30-27(33)31(17-21-6-5-12-28-16-21)13-11-23-20(3)29-25-10-9-22(32-4)15-24(23)25/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.63 g/mol  logS: -6.40297  SlogP: 6.20483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106396  Sterimol/B1: 2.28213  Sterimol/B2: 4.14427  Sterimol/B3: 7.40523
  Sterimol/B4: 8.81389  Sterimol/L: 18.8638 
 
 Surface and Volume Properties
  Accessible surface: 762.031  Positive charged surface: 498.65  Negative charged surface: 259.357  Volume: 458.625
  Hydrophobic surface: 670.151  Hydrophilic surface: 91.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.