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PUBCHEM-ZINC00695025

 MMsINC code: MMs02729793
Type: Neutral
Formula: C27H33N5O3S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1nc(nc(C)c1Cc1ccc(cc1)C)C)c1ccc(NC(=O)
C)cc1
InChI:   InChI=1/C27H33N5O3S/c1-19-6-8-23(9-7-19)18-26-20(2)28-21(3)29-27(26)31-14-5-15-32(17-16-31)36(34,35)25-12-10-24(11-13-25)30-22(4)33/h6-13H,5,14-18H2,1-4H3,(H,30,33)

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Potential Energy
Epot(MMFF94)=168.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.659 g/mol  logS: -5.3769  SlogP: 3.85203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116968  Sterimol/B1: 4.0998  Sterimol/B2: 4.35874  Sterimol/B3: 4.38961
  Sterimol/B4: 8.956  Sterimol/L: 20.0987 
 
 Surface and Volume Properties
  Accessible surface: 765.314  Positive charged surface: 479.888  Negative charged surface: 285.426  Volume: 479.375
  Hydrophobic surface: 626.125  Hydrophilic surface: 139.189
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.