MMsINC Database Search


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MMsINC code: MMs02971429

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S1\C(=C/c2ccc(OCCOc3cc(cc(c3)C)C)cc2)\C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0211 kcal/mol

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

Topological Properties
Globularity: 0.0285707	Sterimol/B1: 2.29981	Sterimol/B2: 2.78248	Sterimol/B3: 4.15068
Sterimol/B4: 6.80491	Sterimol/L: 19.998

Surface and Volume Properties
Accessible surface: 651.943	Positive charged surface: 371.884	Negative charged surface: 280.059	Volume: 341.875
Hydrophobic surface: 477.876	Hydrophilic surface: 174.067

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.