MMsINC Database Search


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MMsINC code: MMs00707496

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S=C(Nc1ccc(OC)cc1OC)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H18N2O4S/c1-21-13-8-9-14(15(10-13)22-2)19-17(24)18-12-6-4-11(5-7-12)16(20)23-3/h4-10H,1-3H3,(H2,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.27 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -4.95118	SlogP: 3.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0260957	Sterimol/B1: 1.97728	Sterimol/B2: 2.96939	Sterimol/B3: 3.24708
Sterimol/B4: 8.77613	Sterimol/L: 18.0926

Surface and Volume Properties
Accessible surface: 610.11	Positive charged surface: 438.566	Negative charged surface: 171.544	Volume: 317
Hydrophobic surface: 473.74	Hydrophilic surface: 136.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.