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ENAMINE-ZINC03454905

 MMsINC code: MMs01453377
Type: Neutral
Formula: C27H27N3O4S
SMILES:   S(C(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)C1=Nc2c(cccc2)C(=O)N1CCCO
InChI:   InChI=1/C27H27N3O4S/c1-18-13-14-23(34-2)22(17-18)28-25(32)24(19-9-4-3-5-10-19)35-27-29-21-12-7-6-11-20(21)26(33)30(27)15-8-16-31/h3-7,9-14,17,24,31H,8,15-16H2,1-2H3,(H,28,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.596 g/mol  logS: -7.42116  SlogP: 5.03802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108095  Sterimol/B1: 2.5415  Sterimol/B2: 3.88785  Sterimol/B3: 6.67545
  Sterimol/B4: 9.6385  Sterimol/L: 17.4195 
 
 Surface and Volume Properties
  Accessible surface: 778.981  Positive charged surface: 508.793  Negative charged surface: 270.188  Volume: 460
  Hydrophobic surface: 643.981  Hydrophilic surface: 135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.