MMsINC Database Search


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MMsINC code: MMs02153467

Type: Neutral
Formula: C₂₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1)-c1ccc(cc1)C#Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16N2O2S/c26-28(27,22-9-5-2-6-10-22)25-18-17-23(24-25)21-15-13-20(14-16-21)12-11-19-7-3-1-4-8-19/h1-10,13-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.553 kcal/mol

Physical Properties
Molecular Weight: 384.459 g/mol	logS: -6.82676	SlogP: 4.18691	Reactive groups: 0

Topological Properties
Globularity: 0.0339786	Sterimol/B1: 3.50089	Sterimol/B2: 4.33822	Sterimol/B3: 4.85282
Sterimol/B4: 5.49933	Sterimol/L: 21.2496

Surface and Volume Properties
Accessible surface: 683.773	Positive charged surface: 312.955	Negative charged surface: 370.817	Volume: 363.875
Hydrophobic surface: 594.593	Hydrophilic surface: 89.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.