MMsINC Database Search


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MMsINC code: MMs01485049

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(C)c1ncccc1C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C17H18N2O4S/c1-11(15(20)19-13-8-4-5-9-14(13)22-2)23-17(21)12-7-6-10-18-16(12)24-3/h4-11H,1-3H3,(H,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.902 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.21515	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.0595859	Sterimol/B1: 1.98256	Sterimol/B2: 4.41938	Sterimol/B3: 5.66251
Sterimol/B4: 5.89488	Sterimol/L: 16.8746

Surface and Volume Properties
Accessible surface: 614.741	Positive charged surface: 407.09	Negative charged surface: 207.651	Volume: 319.125
Hydrophobic surface: 490.588	Hydrophilic surface: 124.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.