MMsINC Database Search


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MMsINC code: MMs02882129

Type: Neutral
Formula: C₂₃H₂₅NOS

SMILES:

S1C(N(CC1COc1c2c(ccc1)cccc2)Cc1ccccc1)(C)C

InChI:

InChI=1/C23H25NOS/c1-23(2)24(15-18-9-4-3-5-10-18)16-20(26-23)17-25-22-14-8-12-19-11-6-7-13-21(19)22/h3-14,20H,15-17H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.462 kcal/mol

Physical Properties
Molecular Weight: 363.525 g/mol	logS: -6.83003	SlogP: 5.8387	Reactive groups: 0

Topological Properties
Globularity: 0.0748777	Sterimol/B1: 2.37542	Sterimol/B2: 3.1712	Sterimol/B3: 4.87616
Sterimol/B4: 8.90171	Sterimol/L: 15.0071

Surface and Volume Properties
Accessible surface: 635.105	Positive charged surface: 365.971	Negative charged surface: 258.194	Volume: 370.25
Hydrophobic surface: 563.552	Hydrophilic surface: 71.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.