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PUBCHEM-ZINC00654911

 MMsINC code: MMs02721300
Type: Neutral
Formula: C27H25N5O4S2
SMILES:   S1C=Cn2c1nc(C)c2C(=O)N\N=C\c1oc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)
Cc1ccccc1
InChI:   InChI=1/C27H25N5O4S2/c1-19-8-12-24(13-9-19)38(34,35)31(17-21-6-4-3-5-7-21)18-23-11-10-22(36-23)16-28-30-26(33)25-20(2)29-27-32(25)14-15-37-27/h3-16H,17-18H2,1-2H3,(H,30,33)/b28-16+

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Potential Energy
Epot(MMFF94)=115.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.66 g/mol  logS: -7.54605  SlogP: 5.31464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854908  Sterimol/B1: 2.46851  Sterimol/B2: 2.54639  Sterimol/B3: 7.21247
  Sterimol/B4: 7.88693  Sterimol/L: 22.0614 
 
 Surface and Volume Properties
  Accessible surface: 796.826  Positive charged surface: 399.499  Negative charged surface: 397.327  Volume: 491.75
  Hydrophobic surface: 653.14  Hydrophilic surface: 143.686
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.