MMsINC Database Search


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MMsINC code: MMs01162047

Type: Neutral
Formula: C₂₄H₂₃NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)-c2ccccc2)C1c1ccc(cc1C)C

InChI:

InChI=1/C24H23NOS/c1-17-8-13-22(18(2)16-17)24-25(14-15-27-24)23(26)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-13,16,24H,14-15H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.193 kcal/mol

Physical Properties
Molecular Weight: 373.52 g/mol	logS: -7.58859	SlogP: 5.95374	Reactive groups: 0

Topological Properties
Globularity: 0.0808929	Sterimol/B1: 2.36701	Sterimol/B2: 3.27023	Sterimol/B3: 4.83849
Sterimol/B4: 8.70178	Sterimol/L: 18.442

Surface and Volume Properties
Accessible surface: 641.065	Positive charged surface: 354.353	Negative charged surface: 275.49	Volume: 374.75
Hydrophobic surface: 586.019	Hydrophilic surface: 55.046

Pharmacophoric Properties
Hydrogen bond donors: 0	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.