MMsINC Database Search


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MMsINC code: MMs00983417

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

s1c-2c(cc1C(=O)NCc1ccc(OC)cc1)COc1c-2cccc1

InChI:

InChI=1/C20H17NO3S/c1-23-15-8-6-13(7-9-15)11-21-20(22)18-10-14-12-24-17-5-3-2-4-16(17)19(14)25-18/h2-10H,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9992 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.72392	SlogP: 4.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0338616	Sterimol/B1: 2.8961	Sterimol/B2: 3.33888	Sterimol/B3: 4.60372
Sterimol/B4: 7.53572	Sterimol/L: 18.4823

Surface and Volume Properties
Accessible surface: 616.551	Positive charged surface: 372.377	Negative charged surface: 244.173	Volume: 327.875
Hydrophobic surface: 531.258	Hydrophilic surface: 85.293

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.