MMsINC Database Search


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MMsINC code: MMs02147046

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(c1ccccc1C(=O)NC)c1ccccc1COC(=O)C

InChI:

InChI=1/C17H17NO3S/c1-12(19)21-11-13-7-3-5-9-15(13)22-16-10-6-4-8-14(16)17(20)18-2/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7286 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.76536	SlogP: 3.5269	Reactive groups: 0

Topological Properties
Globularity: 0.209822	Sterimol/B1: 2.52873	Sterimol/B2: 3.92307	Sterimol/B3: 5.27418
Sterimol/B4: 9.67748	Sterimol/L: 13.9784

Surface and Volume Properties
Accessible surface: 566.446	Positive charged surface: 349.263	Negative charged surface: 217.183	Volume: 299.125
Hydrophobic surface: 461.074	Hydrophilic surface: 105.372

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