MMsINC Database Search


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MMsINC code: MMs03318624

Type: Neutral
Formula: C₂₀H₂₇NO₂S

SMILES:

S(=O)(=O)(NC(CCc1ccccc1)C)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H27NO2S/c1-3-4-8-19-13-15-20(16-14-19)24(22,23)21-17(2)11-12-18-9-6-5-7-10-18/h5-7,9-10,13-17,21H,3-4,8,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1955 kcal/mol

Physical Properties
Molecular Weight: 345.507 g/mol	logS: -5.60079	SlogP: 4.32874	Reactive groups: 0

Topological Properties
Globularity: 0.0346682	Sterimol/B1: 3.52484	Sterimol/B2: 3.58085	Sterimol/B3: 4.42654
Sterimol/B4: 5.1024	Sterimol/L: 21.7468

Surface and Volume Properties
Accessible surface: 643.56	Positive charged surface: 395.451	Negative charged surface: 248.109	Volume: 352.125
Hydrophobic surface: 533.592	Hydrophilic surface: 109.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.