MMsINC Database Search


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MMsINC code: MMs01705066

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(nc(C)c1C(OC(C(=O)c1ccc(OC)cc1)C)=O)-c1ccccc1

InChI:

InChI=1/C21H19NO4S/c1-13-19(27-20(22-13)16-7-5-4-6-8-16)21(24)26-14(2)18(23)15-9-11-17(25-3)12-10-15/h4-12,14H,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2594 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.26505	SlogP: 4.55532	Reactive groups: 0

Topological Properties
Globularity: 0.029205	Sterimol/B1: 2.02801	Sterimol/B2: 2.60521	Sterimol/B3: 4.81283
Sterimol/B4: 8.16508	Sterimol/L: 21.636

Surface and Volume Properties
Accessible surface: 667.756	Positive charged surface: 385.956	Negative charged surface: 281.801	Volume: 357
Hydrophobic surface: 567.018	Hydrophilic surface: 100.738

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.