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PUBCHEM-ZINC00744024

 MMsINC code: MMs02735892
Type: Neutral
Formula: C27H28N4O4S
SMILES:   S(=O)(=O)(N(C(C)C)CC(=O)Nc1n(nc(c1)-c1ccccc1)-c1ccc(OC)cc1)c
1ccccc1
InChI:   InChI=1/C27H28N4O4S/c1-20(2)30(36(33,34)24-12-8-5-9-13-24)19-27(32)28-26-18-25(21-10-6-4-7-11-21)29-31(26)22-14-16-23(35-3)17-15-22/h4-18,20H,19H2,1-3H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=151.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.611 g/mol  logS: -6.86002  SlogP: 4.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883486  Sterimol/B1: 2.94691  Sterimol/B2: 4.88348  Sterimol/B3: 6.00693
  Sterimol/B4: 12.0255  Sterimol/L: 19.0877 
 
 Surface and Volume Properties
  Accessible surface: 803.21  Positive charged surface: 452.886  Negative charged surface: 350.323  Volume: 473.125
  Hydrophobic surface: 678.064  Hydrophilic surface: 125.146
 
 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: no related molecules available.