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IFLAB-ZINC02722351

 MMsINC code: MMs02002085
Type: Neutral
Formula: C26H28N4S
SMILES:   S=C(Nc1cc(ccc1C)C)N(Cc1ccncc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H28N4S/c1-18-8-9-19(2)25(16-18)29-26(31)30(17-21-10-13-27-14-11-21)15-12-22-20(3)28-24-7-5-4-6-23(22)24/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.604 g/mol  logS: -6.35259  SlogP: 6.19623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125714  Sterimol/B1: 2.26751  Sterimol/B2: 3.42388  Sterimol/B3: 7.43058
  Sterimol/B4: 8.91205  Sterimol/L: 18.0184 
 
 Surface and Volume Properties
  Accessible surface: 718.445  Positive charged surface: 449.775  Negative charged surface: 264.646  Volume: 435.625
  Hydrophobic surface: 636.155  Hydrophilic surface: 82.29
 
 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.