MMsINC Database Search


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MMsINC code: MMs01376791

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(CCC(NC(=O)c1cc(Oc2ccccc2)ccc1)C(OC)=O)C

InChI:

InChI=1/C19H21NO4S/c1-23-19(22)17(11-12-25-2)20-18(21)14-7-6-10-16(13-14)24-15-8-4-3-5-9-15/h3-10,13,17H,11-12H2,1-2H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8753 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.91554	SlogP: 3.5034	Reactive groups: 0

Topological Properties
Globularity: 0.135179	Sterimol/B1: 2.16455	Sterimol/B2: 3.20898	Sterimol/B3: 6.57723
Sterimol/B4: 10.6323	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 660.777	Positive charged surface: 397.037	Negative charged surface: 263.739	Volume: 343.625
Hydrophobic surface: 560.905	Hydrophilic surface: 99.872

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.