MMsINC Database Search


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MMsINC code: MMs01425054

Type: Neutral
Formula: C₂₀H₂₃NO₅S

SMILES:

S(=O)(=O)(C)c1cc(ccc1)C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C20H23NO5S/c1-15(11-12-16-7-4-3-5-8-16)21-19(22)14-26-20(23)17-9-6-10-18(13-17)27(2,24)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0751 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -4.43822	SlogP: 2.38437	Reactive groups: 0

Topological Properties
Globularity: 0.0383503	Sterimol/B1: 2.10683	Sterimol/B2: 2.75226	Sterimol/B3: 4.57787
Sterimol/B4: 7.9074	Sterimol/L: 21.2581

Surface and Volume Properties
Accessible surface: 688.746	Positive charged surface: 387.42	Negative charged surface: 301.326	Volume: 364.25
Hydrophobic surface: 527.322	Hydrophilic surface: 161.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.