MMsINC Database Search


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MMsINC code: MMs00618316

Type: Neutral
Formula: C₂₂H₂₁NOS

SMILES:

S(C(C(=O)NC(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NOS/c1-17(18-11-5-2-6-12-18)23-22(24)21(19-13-7-3-8-14-19)25-20-15-9-4-10-16-20/h2-17,21H,1H3,(H,23,24)/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.566 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -6.44186	SlogP: 5.5884	Reactive groups: 0

Topological Properties
Globularity: 0.142644	Sterimol/B1: 2.91285	Sterimol/B2: 4.10006	Sterimol/B3: 5.75411
Sterimol/B4: 6.0417	Sterimol/L: 16.4306

Surface and Volume Properties
Accessible surface: 627.68	Positive charged surface: 338.399	Negative charged surface: 289.281	Volume: 350.75
Hydrophobic surface: 554.636	Hydrophilic surface: 73.044

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

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.