MMsINC Database Search


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MMsINC code: MMs01416883

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cccc1C(OC(C(=O)Nc1ccccc1OCC)c1ccccc1)=O

InChI:

InChI=1/C21H19NO4S/c1-2-25-17-12-7-6-11-16(17)22-20(23)19(15-9-4-3-5-10-15)26-21(24)18-13-8-14-27-18/h3-14,19H,2H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.872 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.7152	SlogP: 4.7791	Reactive groups: 0

Topological Properties
Globularity: 0.179667	Sterimol/B1: 2.26769	Sterimol/B2: 5.31757	Sterimol/B3: 5.51275
Sterimol/B4: 7.4867	Sterimol/L: 16.9572

Surface and Volume Properties
Accessible surface: 666.272	Positive charged surface: 358.324	Negative charged surface: 307.947	Volume: 358.375
Hydrophobic surface: 582.852	Hydrophilic surface: 83.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.