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ENAMINE-ZINC03252421

 MMsINC code: MMs01331464
Type: Neutral
Formula: C27H30N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccccc2C(CC)C)n1CCc1ccccc1
InChI:   InChI=1/C27H30N4OS2/c1-3-20(2)23-13-7-8-14-24(23)28-26(32)19-34-27-30-29-25(18-22-12-9-17-33-22)31(27)16-15-21-10-5-4-6-11-21/h4-14,17,20H,3,15-16,18-19H2,1-2H3,(H,28,32)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=105.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.696 g/mol  logS: -8.47388  SlogP: 6.68374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434957  Sterimol/B1: 3.47317  Sterimol/B2: 4.64789  Sterimol/B3: 4.652
  Sterimol/B4: 9.47839  Sterimol/L: 19.3053 
 
 Surface and Volume Properties
  Accessible surface: 821.279  Positive charged surface: 456.741  Negative charged surface: 364.538  Volume: 478.375
  Hydrophobic surface: 675.436  Hydrophilic surface: 145.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.