MMsINC Database Search


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MMsINC code: MMs03501235

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCCCC)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO3S/c1-3-4-13-24-20-8-6-5-7-17(20)14-19(15-21)25(22,23)18-11-9-16(2)10-12-18/h5-12,14H,3-4,13H2,1-2H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6528 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.81071	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.123565	Sterimol/B1: 2.2896	Sterimol/B2: 4.56775	Sterimol/B3: 5.3192
Sterimol/B4: 9.76366	Sterimol/L: 15.2802

Surface and Volume Properties
Accessible surface: 633.933	Positive charged surface: 375.961	Negative charged surface: 257.973	Volume: 344.125
Hydrophobic surface: 507.891	Hydrophilic surface: 126.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.