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CHEMBRIDGE-ZINC01091295

 MMsINC code: MMs00660018
Type: Neutral
Formula: C26H31N3O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1-n1c(C)c(cc1C)\C=C(\C(=O)NCC1OCCC1)
/C#N
InChI:   InChI=1/C26H31N3O4S/c1-4-32-26(31)23-21-9-5-6-10-22(21)34-25(23)29-16(2)12-18(17(29)3)13-19(14-27)24(30)28-15-20-8-7-11-33-20/h12-13,20H,4-11,15H2,1-3H3,(H,28,30)/b19-13+/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=105.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.617 g/mol  logS: -5.66944  SlogP: 4.41326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047329  Sterimol/B1: 2.29589  Sterimol/B2: 3.69764  Sterimol/B3: 4.48569
  Sterimol/B4: 9.63962  Sterimol/L: 22.7151 
 
 Surface and Volume Properties
  Accessible surface: 794.361  Positive charged surface: 536.087  Negative charged surface: 258.274  Volume: 464.75
  Hydrophobic surface: 640.373  Hydrophilic surface: 153.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.