MMsINC Database Search


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MMsINC code: MMs02221231

Type: Neutral
Formula: C₂₁H₂₁NOS

SMILES:

S(Cc1ccc(NCC(O)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C21H21NOS/c23-21(18-7-3-1-4-8-18)15-22-19-13-11-17(12-14-19)16-24-20-9-5-2-6-10-20/h1-14,21-23H,15-16H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5119 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -5.536	SlogP: 5.4863	Reactive groups: 0

Topological Properties
Globularity: 0.0460252	Sterimol/B1: 2.25516	Sterimol/B2: 3.37282	Sterimol/B3: 4.34052
Sterimol/B4: 6.58754	Sterimol/L: 20.6163

Surface and Volume Properties
Accessible surface: 641.789	Positive charged surface: 353.67	Negative charged surface: 288.12	Volume: 341.125
Hydrophobic surface: 551.421	Hydrophilic surface: 90.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.