MMsINC Database Search


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MMsINC code: MMs01506722

Type: Neutral
Formula: C₂₀H₂₃NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OC(C(=O)N(CC)c1ccccc1)C)=O

InChI:

InChI=1/C20H23NO4S/c1-5-21(15-9-7-6-8-10-15)19(22)14(2)25-20(23)17-12-11-16(26-4)13-18(17)24-3/h6-14H,5H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.42 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -5.38325	SlogP: 4.0155	Reactive groups: 0

Topological Properties
Globularity: 0.0535251	Sterimol/B1: 2.39481	Sterimol/B2: 3.41095	Sterimol/B3: 5.49173
Sterimol/B4: 7.71157	Sterimol/L: 18.0745

Surface and Volume Properties
Accessible surface: 650.86	Positive charged surface: 393.226	Negative charged surface: 257.634	Volume: 359.25
Hydrophobic surface: 521.011	Hydrophilic surface: 129.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.