MMsINC Database Search


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MMsINC code: MMs03038472

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(cc3)CC)c2C=O)cc1

InChI:

InChI=1/C19H20N2O3S/c1-4-13-5-7-14(8-6-13)19-17(12-22)16-11-15(9-10-18(16)20-19)25(23,24)21(2)3/h5-12,20H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6645 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.97877	SlogP: 3.46007	Reactive groups: 1

Topological Properties
Globularity: 0.0434478	Sterimol/B1: 2.41678	Sterimol/B2: 4.05463	Sterimol/B3: 4.75651
Sterimol/B4: 5.03698	Sterimol/L: 18.6824

Surface and Volume Properties
Accessible surface: 600.231	Positive charged surface: 384.959	Negative charged surface: 210.399	Volume: 333.125
Hydrophobic surface: 454.443	Hydrophilic surface: 145.788

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.