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SPECS-ZINC00651113

 MMsINC code: MMs03933163
Type: Neutral
Formula: C26H22N4O4S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(O)cc2)C(=O)/C/1=C\c1c[nH
]nc1-c1ccccc1
InChI:   InChI=1/C26H22N4O4S/c1-3-34-25(33)21-15(2)28-26-30(23(21)17-9-11-19(31)12-10-17)24(32)20(35-26)13-18-14-27-29-22(18)16-7-5-4-6-8-16/h4-14,23,31H,3H2,1-2H3,(H,27,29)/b20-13-/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.552 g/mol  logS: -6.78915  SlogP: 4.7421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628566  Sterimol/B1: 2.48632  Sterimol/B2: 4.13794  Sterimol/B3: 6.57492
  Sterimol/B4: 8.02932  Sterimol/L: 19.1691 
 
 Surface and Volume Properties
  Accessible surface: 744.414  Positive charged surface: 429.334  Negative charged surface: 315.08  Volume: 439.75
  Hydrophobic surface: 490.434  Hydrophilic surface: 253.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.