MMsINC Database Search


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MMsINC code: MMs02772799

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1CC)c1ccccc1

InChI:

InChI=1/C24H24N2O4S/c1-3-19-10-7-8-15-23(19)26(31(29,30)22-13-5-4-6-14-22)17-24(28)25-21-12-9-11-20(16-21)18(2)27/h4-16H,3,17H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.04 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -6.10669	SlogP: 4.28557	Reactive groups: 0

Topological Properties
Globularity: 0.132468	Sterimol/B1: 2.6386	Sterimol/B2: 4.64328	Sterimol/B3: 5.80389
Sterimol/B4: 8.97964	Sterimol/L: 17.2053

Surface and Volume Properties
Accessible surface: 690.363	Positive charged surface: 381.546	Negative charged surface: 308.818	Volume: 407.125
Hydrophobic surface: 556.899	Hydrophilic surface: 133.464

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.