MMsINC Database Search


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MMsINC code: MMs02614940

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc2CCN(c2cc1)C(=O)CCC(=O)NCCc1ccccc1

InChI:

InChI=1/C21H24N2O4S/c1-28(26,27)18-7-8-19-17(15-18)12-14-23(19)21(25)10-9-20(24)22-13-11-16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3412 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -3.57132	SlogP: 2.11824	Reactive groups: 0

Topological Properties
Globularity: 0.0243733	Sterimol/B1: 2.62419	Sterimol/B2: 2.89498	Sterimol/B3: 4.77837
Sterimol/B4: 5.6625	Sterimol/L: 23.5546

Surface and Volume Properties
Accessible surface: 698.12	Positive charged surface: 427.696	Negative charged surface: 270.424	Volume: 372.875
Hydrophobic surface: 556.455	Hydrophilic surface: 141.665

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.