MMsINC Database Search


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MMsINC code: MMs02147023

Type: Neutral
Formula: C₁₇H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C17H17NO4S/c1-12(19)22-11-13-7-3-5-9-15(13)23(21)16-10-6-4-8-14(16)17(20)18-2/h3-10H,11H2,1-2H3,(H,18,20)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7829 kcal/mol

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -4.03413	SlogP: 2.5424	Reactive groups: 0

Topological Properties
Globularity: 0.192898	Sterimol/B1: 2.29176	Sterimol/B2: 2.95488	Sterimol/B3: 5.27148
Sterimol/B4: 9.97381	Sterimol/L: 13.2295

Surface and Volume Properties
Accessible surface: 538.779	Positive charged surface: 332.829	Negative charged surface: 205.95	Volume: 303.125
Hydrophobic surface: 441.937	Hydrophilic surface: 96.842

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.