MMsINC Database Search


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MMsINC code: MMs03316644

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(cc(C)c1C)C

InChI:

InChI=1/C21H21NO3S/c1-12-9-13(2)14(3)18(10-12)25-11-16-5-7-17(8-6-16)20-22-15(4)19(26-20)21(23)24/h5-10H,11H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6207 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -6.30247	SlogP: 5.58738	Reactive groups: 0

Topological Properties
Globularity: 0.0513705	Sterimol/B1: 2.22078	Sterimol/B2: 4.19806	Sterimol/B3: 4.20953
Sterimol/B4: 7.32848	Sterimol/L: 19.4803

Surface and Volume Properties
Accessible surface: 662.233	Positive charged surface: 383.832	Negative charged surface: 278.401	Volume: 354.375
Hydrophobic surface: 552.268	Hydrophilic surface: 109.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316645
PUBCHEM-ZINC05592516