MMsINC Database Search


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MMsINC code: MMs00862365

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1C)c(ccc2)C)c1ccc(OCC)cc1

InChI:

InChI=1/C20H24N2O3S/c1-4-25-16-8-10-17(11-9-16)26(23,24)21-13-12-18-15(3)22-20-14(2)6-5-7-19(18)20/h5-11,21-22H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0611 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.19358	SlogP: 3.70441	Reactive groups: 0

Topological Properties
Globularity: 0.114415	Sterimol/B1: 2.42592	Sterimol/B2: 3.54382	Sterimol/B3: 5.01765
Sterimol/B4: 9.54134	Sterimol/L: 16.3765

Surface and Volume Properties
Accessible surface: 663.336	Positive charged surface: 394.724	Negative charged surface: 263.899	Volume: 356.5
Hydrophobic surface: 529.255	Hydrophilic surface: 134.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.