MMsINC Database Search


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MMsINC code: MMs03038466

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H22N2O3S/c1-13(2)14-5-7-15(8-6-14)20-18(12-23)17-11-16(9-10-19(17)21-20)26(24,25)22(3)4/h5-13,21H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1612 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.49399	SlogP: 4.0211	Reactive groups: 1

Topological Properties
Globularity: 0.0430962	Sterimol/B1: 2.20103	Sterimol/B2: 4.04007	Sterimol/B3: 4.93598
Sterimol/B4: 5.38353	Sterimol/L: 18.8307

Surface and Volume Properties
Accessible surface: 625.685	Positive charged surface: 402.29	Negative charged surface: 218.112	Volume: 349.125
Hydrophobic surface: 463.491	Hydrophilic surface: 162.194

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.