MMsINC Database Search


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MMsINC code: MMs03905877

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C24H21NO4S/c1-16(14-15-17-8-3-2-4-9-17)25-30(28,29)21-13-7-12-20-22(21)24(27)19-11-6-5-10-18(19)23(20)26/h2-13,16,25H,14-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4749 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -6.08133	SlogP: 3.76157	Reactive groups: 0

Topological Properties
Globularity: 0.0615563	Sterimol/B1: 2.30754	Sterimol/B2: 5.3844	Sterimol/B3: 6.17848
Sterimol/B4: 6.89432	Sterimol/L: 17.9695

Surface and Volume Properties
Accessible surface: 650.184	Positive charged surface: 347.388	Negative charged surface: 302.796	Volume: 386.125
Hydrophobic surface: 530.703	Hydrophilic surface: 119.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.