MMsINC Database Search


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MMsINC code: MMs02587391

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S(C1CC(=O)N(CCc2ccccc2)C1=O)c1ccccc1C(OC)=O

InChI:

InChI=1/C20H19NO4S/c1-25-20(24)15-9-5-6-10-16(15)26-17-13-18(22)21(19(17)23)12-11-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2508 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.10203	SlogP: 2.93547	Reactive groups: 0

Topological Properties
Globularity: 0.157244	Sterimol/B1: 2.19066	Sterimol/B2: 4.01508	Sterimol/B3: 6.73784
Sterimol/B4: 8.19061	Sterimol/L: 17.1649

Surface and Volume Properties
Accessible surface: 623.912	Positive charged surface: 383.588	Negative charged surface: 240.324	Volume: 343.25
Hydrophobic surface: 516.499	Hydrophilic surface: 107.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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.