MMsINC Database Search


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MMsINC code: MMs02514291

Type: Neutral
Formula: C₁₉H₂₇NO₄S

SMILES:

S(=O)(=O)(N1CC(C2CCCCC2)C(OC(=O)C)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H27NO4S/c1-14-8-10-17(11-9-14)25(22,23)20-12-18(16-6-4-3-5-7-16)19(13-20)24-15(2)21/h8-11,16,18-19H,3-7,12-13H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8626 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -5.21433	SlogP: 3.12752	Reactive groups: 0

Topological Properties
Globularity: 0.188677	Sterimol/B1: 2.22801	Sterimol/B2: 4.55103	Sterimol/B3: 7.29883
Sterimol/B4: 7.70015	Sterimol/L: 15.0166

Surface and Volume Properties
Accessible surface: 629.435	Positive charged surface: 401.666	Negative charged surface: 227.769	Volume: 349.75
Hydrophobic surface: 537.26	Hydrophilic surface: 92.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.