MMsINC Database Search


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MMsINC code: MMs01070770

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1cc(C)c(cc1)C)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C20H22N2O3S/c1-13-7-9-18(10-15(13)3)22(5)26(23,24)20-12-17(8-6-14(20)2)19-11-16(4)21-25-19/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.276 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -5.58553	SlogP: 4.40038	Reactive groups: 0

Topological Properties
Globularity: 0.170118	Sterimol/B1: 2.4288	Sterimol/B2: 4.45088	Sterimol/B3: 7.11909
Sterimol/B4: 8.04593	Sterimol/L: 15.5835

Surface and Volume Properties
Accessible surface: 619.1	Positive charged surface: 353.018	Negative charged surface: 266.082	Volume: 347.25
Hydrophobic surface: 548.46	Hydrophilic surface: 70.64

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.