MMsINC Database Search


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MMsINC code: MMs01602481

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

S(=O)(=O)(\N=C(\Oc1ccccc1C)/c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO3S/c1-16-10-8-9-15-19(16)24-20(17-11-4-2-5-12-17)21-25(22,23)18-13-6-3-7-14-18/h2-15H,1H3/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6976 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.80113	SlogP: 4.20952	Reactive groups: 0

Topological Properties
Globularity: 0.181389	Sterimol/B1: 2.09938	Sterimol/B2: 3.02261	Sterimol/B3: 6.7022
Sterimol/B4: 9.21002	Sterimol/L: 14.2511

Surface and Volume Properties
Accessible surface: 592.6	Positive charged surface: 305.134	Negative charged surface: 287.465	Volume: 329.875
Hydrophobic surface: 547.725	Hydrophilic surface: 44.875

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.