MMsINC Database Search


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MMsINC code: MMs02748231

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4951 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -5.84896	SlogP: 4.29362	Reactive groups: 0

Topological Properties
Globularity: 0.0591232	Sterimol/B1: 2.43078	Sterimol/B2: 2.6151	Sterimol/B3: 4.99719
Sterimol/B4: 11.5988	Sterimol/L: 18.1295

Surface and Volume Properties
Accessible surface: 681.773	Positive charged surface: 372.515	Negative charged surface: 309.258	Volume: 413.75
Hydrophobic surface: 556.545	Hydrophilic surface: 125.228

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.