MMsINC Database Search


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MMsINC code: MMs01621509

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NC2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19NO4S/c22-19-15-8-4-5-9-17(15)26(24,25)18-12-13(10-11-16(18)19)20(23)21-14-6-2-1-3-7-14/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2564 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.39401	SlogP: 3.1263	Reactive groups: 0

Topological Properties
Globularity: 0.0281039	Sterimol/B1: 3.02183	Sterimol/B2: 3.61963	Sterimol/B3: 3.66248
Sterimol/B4: 4.93092	Sterimol/L: 19.0876

Surface and Volume Properties
Accessible surface: 599.021	Positive charged surface: 330.537	Negative charged surface: 268.483	Volume: 331.125
Hydrophobic surface: 466.039	Hydrophilic surface: 132.982

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.