MMsINC Database Search


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MMsINC code: MMs02060387

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C20H22N2O3S/c1-2-21(14-15-7-4-3-5-8-15)26(24,25)18-11-16-9-6-10-22-19(23)13-17(12-18)20(16)22/h3-5,7-8,11-12H,2,6,9-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2503 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.05916	SlogP: 2.99904	Reactive groups: 0

Topological Properties
Globularity: 0.0672016	Sterimol/B1: 2.44111	Sterimol/B2: 2.55026	Sterimol/B3: 5.2521
Sterimol/B4: 7.39232	Sterimol/L: 16.9659

Surface and Volume Properties
Accessible surface: 595.934	Positive charged surface: 376.677	Negative charged surface: 219.257	Volume: 344.5
Hydrophobic surface: 474.82	Hydrophilic surface: 121.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.