MMsINC Database Search


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MMsINC code: MMs01677629

Type: Neutral
Formula: C₂₁H₂₁NO₅S

SMILES:

S(=O)(=O)(NCCOC(=O)c1c2c(cccc2)c(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO5S/c1-15-7-9-16(10-8-15)28(24,25)22-13-14-27-21(23)19-11-12-20(26-2)18-6-4-3-5-17(18)19/h3-12,22H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.414 kcal/mol

Physical Properties
Molecular Weight: 399.467 g/mol	logS: -5.80111	SlogP: 3.29212	Reactive groups: 0

Topological Properties
Globularity: 0.0575756	Sterimol/B1: 2.52177	Sterimol/B2: 3.87294	Sterimol/B3: 6.56806
Sterimol/B4: 7.35326	Sterimol/L: 18.3028

Surface and Volume Properties
Accessible surface: 672.72	Positive charged surface: 401.334	Negative charged surface: 260.178	Volume: 365.875
Hydrophobic surface: 563.455	Hydrophilic surface: 109.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.