MMsINC Database Search


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MMsINC code: MMs01587454

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cccc1C(NC(=O)COC(=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C21H19NO4S/c1-15(19-8-5-13-27-19)22-20(23)14-25-21(24)16-9-11-18(12-10-16)26-17-6-3-2-4-7-17/h2-13,15H,14H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7559 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.62367	SlogP: 4.6701	Reactive groups: 0

Topological Properties
Globularity: 0.0444889	Sterimol/B1: 2.08583	Sterimol/B2: 3.04796	Sterimol/B3: 5.08541
Sterimol/B4: 6.39584	Sterimol/L: 21.9257

Surface and Volume Properties
Accessible surface: 674.849	Positive charged surface: 363.815	Negative charged surface: 311.034	Volume: 359.375
Hydrophobic surface: 574.943	Hydrophilic surface: 99.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.