MMsINC Database Search


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MMsINC code: MMs03289830

Type: Neutral
Formula: C₂₀H₃₅NO₂S

SMILES:

S(=O)(=O)(NCCCCC)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C20H35NO2S/c1-8-9-10-11-21-24(22,23)20-18(15(4)5)12-17(14(2)3)13-19(20)16(6)7/h12-16,21H,8-11H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8639 kcal/mol

Physical Properties
Molecular Weight: 353.571 g/mol	logS: -6.66846	SlogP: 5.5253	Reactive groups: 0

Topological Properties
Globularity: 0.241322	Sterimol/B1: 3.30573	Sterimol/B2: 4.08993	Sterimol/B3: 6.84168
Sterimol/B4: 7.39016	Sterimol/L: 16.3541

Surface and Volume Properties
Accessible surface: 653.488	Positive charged surface: 464.711	Negative charged surface: 188.777	Volume: 377.5
Hydrophobic surface: 463.808	Hydrophilic surface: 189.68

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.