MMsINC Database Search


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MMsINC code: MMs00863512

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2O3S/c23-20(21-14-11-17-7-3-1-4-8-17)18-12-15-22(16-13-18)26(24,25)19-9-5-2-6-10-19/h1-10,18H,11-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2694 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.60924	SlogP: 2.44617	Reactive groups: 0

Topological Properties
Globularity: 0.038914	Sterimol/B1: 3.78528	Sterimol/B2: 3.88132	Sterimol/B3: 4.10279
Sterimol/B4: 4.32436	Sterimol/L: 21.2761

Surface and Volume Properties
Accessible surface: 646.933	Positive charged surface: 390.48	Negative charged surface: 256.453	Volume: 355.5
Hydrophobic surface: 555.248	Hydrophilic surface: 91.685

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.