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IFLAB-ZINC02722348

 MMsINC code: MMs02002082
Type: Neutral
Formula: C25H26N4S
SMILES:   S=C(Nc1ccccc1C)N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H26N4S/c1-18-7-3-5-9-23(18)28-25(30)29(17-20-11-14-26-15-12-20)16-13-21-19(2)27-24-10-6-4-8-22(21)24/h3-12,14-15,27H,13,16-17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.577 g/mol  logS: -5.87867  SlogP: 5.88781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104231  Sterimol/B1: 2.15964  Sterimol/B2: 5.05479  Sterimol/B3: 6.54139
  Sterimol/B4: 7.3055  Sterimol/L: 17.7607 
 
 Surface and Volume Properties
  Accessible surface: 692.377  Positive charged surface: 429.317  Negative charged surface: 258.76  Volume: 417.5
  Hydrophobic surface: 609.982  Hydrophilic surface: 82.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.