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ASINEX-ZINC00920056

 MMsINC code: MMs00220602
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(Nc1cc(ccc1C)C)N(Cc1cc2c(nc1O)c(ccc2)C)CC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-16-9-10-17(2)22(12-16)26-25(31)28(15-21-8-5-11-30-21)14-20-13-19-7-4-6-18(3)23(19)27-24(20)29/h4,6-7,9-10,12-13,21H,5,8,11,14-15H2,1-3H3,(H,26,31)(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -6.57141  SlogP: 5.51006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163021  Sterimol/B1: 2.19137  Sterimol/B2: 2.38466  Sterimol/B3: 7.00529
  Sterimol/B4: 10.6836  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 724.232  Positive charged surface: 474.984  Negative charged surface: 243.716  Volume: 427.875
  Hydrophobic surface: 624.219  Hydrophilic surface: 100.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.