MMsINC Database Search


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MMsINC code: MMs02757373

Type: Neutral
Formula: C₁₈H₂₃NOS

SMILES:

S1CN(CC1COc1c2c(ccc1)cccc2)CC(C)C

InChI:

InChI=1/C18H23NOS/c1-14(2)10-19-11-16(21-13-19)12-20-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1806 kcal/mol

Physical Properties
Molecular Weight: 301.454 g/mol	logS: -4.788	SlogP: 4.2495	Reactive groups: 0

Topological Properties
Globularity: 0.0596122	Sterimol/B1: 3.03357	Sterimol/B2: 3.57921	Sterimol/B3: 4.4273
Sterimol/B4: 7.33161	Sterimol/L: 15.1047

Surface and Volume Properties
Accessible surface: 541.231	Positive charged surface: 346.375	Negative charged surface: 184.494	Volume: 311.375
Hydrophobic surface: 461.76	Hydrophilic surface: 79.471

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.