MMsINC Database Search


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MMsINC code: MMs02019589

Type: Neutral
Formula: C₂₂H₁₇NOS

SMILES:

s1c2c(cc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1

InChI:

InChI=1/C22H17NOS/c24-22(23-19-11-12-20-18(15-19)13-14-25-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.938 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -6.55923	SlogP: 5.6719	Reactive groups: 0

Topological Properties
Globularity: 0.108472	Sterimol/B1: 2.48455	Sterimol/B2: 3.51068	Sterimol/B3: 4.33621
Sterimol/B4: 8.78038	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 594.106	Positive charged surface: 303.591	Negative charged surface: 285.344	Volume: 335.375
Hydrophobic surface: 567.811	Hydrophilic surface: 26.295

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.