MMsINC Database Search


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MMsINC code: MMs01466645

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C24H24N2O3S/c1-4-16-26(21-12-6-5-7-13-21)30(28,29)22-14-9-11-20(17-22)24(27)25-23-15-8-10-18(2)19(23)3/h4-15,17H,1,16H2,2-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.942 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.22291	SlogP: 4.93704	Reactive groups: 0

Topological Properties
Globularity: 0.0531063	Sterimol/B1: 4.4877	Sterimol/B2: 4.64843	Sterimol/B3: 5.09925
Sterimol/B4: 5.80063	Sterimol/L: 19.2056

Surface and Volume Properties
Accessible surface: 692.631	Positive charged surface: 378.338	Negative charged surface: 314.294	Volume: 402.5
Hydrophobic surface: 567.003	Hydrophilic surface: 125.628

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.