MMsINC Database Search


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MMsINC code: MMs00697823

Type: Neutral
Formula: C₂₁H₁₅NOS

SMILES:

s1c(c(nc1-c1ccc(O)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H15NOS/c23-18-13-11-17(12-14-18)21-22-19(15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-14,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7937 kcal/mol

Physical Properties
Molecular Weight: 329.423 g/mol	logS: -7.36858	SlogP: 5.8497	Reactive groups: 0

Topological Properties
Globularity: 0.0397695	Sterimol/B1: 2.6262	Sterimol/B2: 2.77309	Sterimol/B3: 3.67654
Sterimol/B4: 8.8866	Sterimol/L: 16.2075

Surface and Volume Properties
Accessible surface: 569.719	Positive charged surface: 310.306	Negative charged surface: 259.413	Volume: 319.375
Hydrophobic surface: 508.623	Hydrophilic surface: 61.096

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.