MMsINC Database Search


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MMsINC code: MMs02971556

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S1\C(=C\c2cc(OCCOc3cc(cc(c3)C)C)ccc2)\C(=O)NC1=O

InChI:

InChI=1/C20H19NO4S/c1-13-8-14(2)10-17(9-13)25-7-6-24-16-5-3-4-15(11-16)12-18-19(22)21-20(23)26-18/h3-5,8-12H,6-7H2,1-2H3,(H,21,22,23)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1863 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.9336	SlogP: 4.08514	Reactive groups: 0

Topological Properties
Globularity: 0.105766	Sterimol/B1: 2.31258	Sterimol/B2: 5.71671	Sterimol/B3: 6.5284
Sterimol/B4: 7.17785	Sterimol/L: 16.7387

Surface and Volume Properties
Accessible surface: 651.866	Positive charged surface: 372.932	Negative charged surface: 278.934	Volume: 342.75
Hydrophobic surface: 477.67	Hydrophilic surface: 174.196

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.