MMsINC Database Search


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MMsINC code: MMs02656069

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)C)C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NOS/c1-14(2)16-8-10-18(11-9-16)20-21(12-13-23-20)19(22)17-6-4-15(3)5-7-17/h4-11,14,20H,12-13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9329 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -6.19265	SlogP: 5.10172	Reactive groups: 0

Topological Properties
Globularity: 0.109707	Sterimol/B1: 2.52304	Sterimol/B2: 3.08245	Sterimol/B3: 4.68145
Sterimol/B4: 8.23802	Sterimol/L: 15.9672

Surface and Volume Properties
Accessible surface: 593.023	Positive charged surface: 366.946	Negative charged surface: 226.077	Volume: 332.875
Hydrophobic surface: 484.805	Hydrophilic surface: 108.218

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.