MMsINC Database Search


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MMsINC code: MMs00852847

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H20N2O3S/c1-14(21)20-11-10-16-12-17(8-9-18(16)20)24(22,23)19(2)13-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3819 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.35367	SlogP: 2.68267	Reactive groups: 0

Topological Properties
Globularity: 0.0459965	Sterimol/B1: 2.92939	Sterimol/B2: 3.82348	Sterimol/B3: 4.61974
Sterimol/B4: 4.83726	Sterimol/L: 18.3147

Surface and Volume Properties
Accessible surface: 569.529	Positive charged surface: 354.492	Negative charged surface: 215.037	Volume: 322.75
Hydrophobic surface: 485.238	Hydrophilic surface: 84.291

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.