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ASINEX-ZINC00885641

 MMsINC code: MMs00207852
Type: Neutral
Formula: C28H33N3O2S
SMILES:   s1cccc1C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)C1CCCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H33N3O2S/c32-27(29-21-12-5-2-6-13-21)26(25-16-9-19-34-25)31(22-14-7-8-15-22)28(33)24-18-17-23(30-24)20-10-3-1-4-11-20/h1,3-4,9-11,16-19,21-22,26,30H,2,5-8,12-15H2,(H,29,32)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=160.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.657 g/mol  logS: -6.59054  SlogP: 6.4137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258362  Sterimol/B1: 3.56535  Sterimol/B2: 4.88195  Sterimol/B3: 6.16469
  Sterimol/B4: 10.3973  Sterimol/L: 15.2102 
 
 Surface and Volume Properties
  Accessible surface: 732.467  Positive charged surface: 455.343  Negative charged surface: 277.123  Volume: 465.625
  Hydrophobic surface: 698.202  Hydrophilic surface: 34.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.