MMsINC Database Search


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MMsINC code: MMs01703674

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(OC)=O)c1ccc(cc1)CCC

InChI:

InChI=1/C19H23NO4S/c1-3-7-15-10-12-17(13-11-15)25(22,23)20-18(19(21)24-2)14-16-8-5-4-6-9-16/h4-6,8-13,18,20H,3,7,14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1375 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.96476	SlogP: 2.70164	Reactive groups: 0

Topological Properties
Globularity: 0.14686	Sterimol/B1: 3.33146	Sterimol/B2: 3.34507	Sterimol/B3: 6.00778
Sterimol/B4: 6.66292	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 585.468	Positive charged surface: 388.459	Negative charged surface: 197.009	Volume: 345.125
Hydrophobic surface: 464.691	Hydrophilic surface: 120.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.