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ASINEX-ZINC00885043

 MMsINC code: MMs00207661
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(Cc1cc2c(nc1O)cc(cc2)C)CC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-16-7-9-22(18(3)11-16)27-25(31)28(15-21-5-4-10-30-21)14-20-13-19-8-6-17(2)12-23(19)26-24(20)29/h6-9,11-13,21H,4-5,10,14-15H2,1-3H3,(H,26,29)(H,27,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -6.88486  SlogP: 5.51006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687047  Sterimol/B1: 2.23482  Sterimol/B2: 3.44668  Sterimol/B3: 3.98811
  Sterimol/B4: 13.0937  Sterimol/L: 16.8505 
 
 Surface and Volume Properties
  Accessible surface: 721.124  Positive charged surface: 468.871  Negative charged surface: 247.003  Volume: 427.5
  Hydrophobic surface: 605.012  Hydrophilic surface: 116.112
 
 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.