MMsINC Database Search


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MMsINC code: MMs01035610

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1c(cc(NC(=O)c2ccccc2)c1C(OC)=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H19NO4S/c1-3-26-16-11-9-14(10-12-16)18-13-17(19(27-18)21(24)25-2)22-20(23)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9725 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.31604	SlogP: 4.8527	Reactive groups: 0

Topological Properties
Globularity: 0.00496137	Sterimol/B1: 2.40534	Sterimol/B2: 2.43257	Sterimol/B3: 5.42841
Sterimol/B4: 9.03642	Sterimol/L: 18.7223

Surface and Volume Properties
Accessible surface: 659.285	Positive charged surface: 387.292	Negative charged surface: 271.993	Volume: 354.25
Hydrophobic surface: 566.817	Hydrophilic surface: 92.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.