MMsINC Database Search


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MMsINC code: MMs01508884

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C24H24N2O4S/c1-3-16-25-24(27)20-10-7-11-23(17-20)31(28,29)26(18-19-8-5-4-6-9-19)21-12-14-22(30-2)15-13-21/h3-15,17H,1,16,18H2,2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0838 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -5.58294	SlogP: 4.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0561849	Sterimol/B1: 2.53567	Sterimol/B2: 3.68939	Sterimol/B3: 4.30986
Sterimol/B4: 11.1913	Sterimol/L: 20.256

Surface and Volume Properties
Accessible surface: 723.569	Positive charged surface: 431.86	Negative charged surface: 291.71	Volume: 412.375
Hydrophobic surface: 563.327	Hydrophilic surface: 160.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.