MMsINC Database Search


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MMsINC code: MMs01123839

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)CC)C1c1ccc(cc1C)C

InChI:

InChI=1/C20H23NOS/c1-4-16-6-8-17(9-7-16)19(22)21-11-12-23-20(21)18-10-5-14(2)13-15(18)3/h5-10,13,20H,4,11-12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.324 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -6.15135	SlogP: 4.84911	Reactive groups: 0

Topological Properties
Globularity: 0.0664398	Sterimol/B1: 3.29133	Sterimol/B2: 4.3306	Sterimol/B3: 5.086
Sterimol/B4: 5.28795	Sterimol/L: 16.8782

Surface and Volume Properties
Accessible surface: 589.772	Positive charged surface: 365.879	Negative charged surface: 223.894	Volume: 328.125
Hydrophobic surface: 519.263	Hydrophilic surface: 70.509

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.