MMsINC Database Search


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MMsINC code: MMs00862985

Type: Neutral
Formula: C₂₁H₂₅NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C21H25NO2S/c23-25(24,22-15-14-18-8-4-5-9-20(18)16-22)21-12-10-19(11-13-21)17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5132 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -6.19819	SlogP: 4.74767	Reactive groups: 0

Topological Properties
Globularity: 0.0648945	Sterimol/B1: 3.46018	Sterimol/B2: 3.83064	Sterimol/B3: 4.43544
Sterimol/B4: 5.47184	Sterimol/L: 18.9468

Surface and Volume Properties
Accessible surface: 609.305	Positive charged surface: 387.594	Negative charged surface: 221.711	Volume: 348.375
Hydrophobic surface: 554.333	Hydrophilic surface: 54.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.