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CHEMDIV-ZINC03007052

 MMsINC code: MMs00901038
Type: Neutral
Formula: C28H31N3O5S2
SMILES:   s1c2c(CCN(C2)CC)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N2CCc3c(C2
)cccc3)cc1
InChI:   InChI=1/C28H31N3O5S2/c1-3-30-15-14-23-24(18-30)37-27(25(23)28(33)36-4-2)29-26(32)20-9-11-22(12-10-20)38(34,35)31-16-13-19-7-5-6-8-21(19)17-31/h5-12H,3-4,13-18H2,1-2H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=113.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.704 g/mol  logS: -6.4296  SlogP: 4.83484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337291  Sterimol/B1: 2.1784  Sterimol/B2: 3.8728  Sterimol/B3: 4.65293
  Sterimol/B4: 10.4633  Sterimol/L: 24.3946 
 
 Surface and Volume Properties
  Accessible surface: 868.632  Positive charged surface: 537.325  Negative charged surface: 331.307  Volume: 503.25
  Hydrophobic surface: 696.99  Hydrophilic surface: 171.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00901039
CHEMDIV-ZINC03007052