MMsINC Database Search


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MMsINC code: MMs01704371

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

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

InChI:

InChI=1/C19H23NO4S/c1-14(2)16-9-11-17(12-10-16)25(22,23)20-18(19(21)24-3)13-15-7-5-4-6-8-15/h4-12,14,18,20H,13H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.578 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -4.96476	SlogP: 2.87257	Reactive groups: 0

Topological Properties
Globularity: 0.102381	Sterimol/B1: 3.16359	Sterimol/B2: 3.37254	Sterimol/B3: 4.98232
Sterimol/B4: 7.32355	Sterimol/L: 16.6362

Surface and Volume Properties
Accessible surface: 595.638	Positive charged surface: 371.836	Negative charged surface: 223.802	Volume: 343.125
Hydrophobic surface: 475.164	Hydrophilic surface: 120.474

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.