MMsINC Database Search


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MMsINC code: MMs02418447

Type: Neutral
Formula: C₁₈H₁₅NOS

SMILES:

S(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15NOS/c20-21(18-9-5-2-6-10-18)19-17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14,19H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.374 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -5.62258	SlogP: 4.4883	Reactive groups: 0

Topological Properties
Globularity: 0.021531	Sterimol/B1: 3.00883	Sterimol/B2: 3.57377	Sterimol/B3: 3.718
Sterimol/B4: 3.755	Sterimol/L: 18.6365

Surface and Volume Properties
Accessible surface: 542.563	Positive charged surface: 270.258	Negative charged surface: 261.234	Volume: 285.125
Hydrophobic surface: 489.262	Hydrophilic surface: 53.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.