MMsINC Database Search


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MMsINC code: MMs02820704

Type: Neutral
Formula: C₂₃H₂₀BrNO₄S

SMILES:

Brc1ccc(cc1)-c1csc(NC(=O)\C=C\c2ccccc2OC)c1C(OCC)=O

InChI:

InChI=1/C23H20BrNO4S/c1-3-29-23(27)21-18(15-8-11-17(24)12-9-15)14-30-22(21)25-20(26)13-10-16-6-4-5-7-19(16)28-2/h4-14H,3H2,1-2H3,(H,25,26)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.286 kcal/mol

Physical Properties
Molecular Weight: 486.386 g/mol	logS: -8.10179	SlogP: 6.0148	Reactive groups: 0

Topological Properties
Globularity: 0.0285192	Sterimol/B1: 2.08167	Sterimol/B2: 2.51657	Sterimol/B3: 5.09158
Sterimol/B4: 9.07296	Sterimol/L: 21.3487

Surface and Volume Properties
Accessible surface: 752.726	Positive charged surface: 387.602	Negative charged surface: 365.125	Volume: 414.5
Hydrophobic surface: 660.969	Hydrophilic surface: 91.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.