MMsINC Database Search


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MMsINC code: MMs00967060

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S₂

SMILES:

s1c-2c(cc1C(=O)NCc1ncccc1)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C18H14N2O3S2/c21-18(20-10-13-5-3-4-8-19-13)15-9-12-11-25(22,23)16-7-2-1-6-14(16)17(12)24-15/h1-9H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2103 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.65863	SlogP: 3.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0378291	Sterimol/B1: 2.53104	Sterimol/B2: 3.29091	Sterimol/B3: 4.11542
Sterimol/B4: 7.86278	Sterimol/L: 16.7097

Surface and Volume Properties
Accessible surface: 590.728	Positive charged surface: 302.045	Negative charged surface: 288.682	Volume: 318
Hydrophobic surface: 461.614	Hydrophilic surface: 129.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.