MMsINC Database Search


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MMsINC code: MMs02658674

Type: Neutral
Formula: C₁₄H₁₃BrO₂S

SMILES:

Brc1ccc(cc1)-c1sc(cc1C)C(OCC)=O

InChI:

InChI=1/C14H13BrO2S/c1-3-17-14(16)12-8-9(2)13(18-12)10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1361 kcal/mol

Physical Properties
Molecular Weight: 325.226 g/mol	logS: -5.54653	SlogP: 4.66272	Reactive groups: 0

Topological Properties
Globularity: 0.0350459	Sterimol/B1: 2.71311	Sterimol/B2: 2.88948	Sterimol/B3: 3.09862
Sterimol/B4: 6.43636	Sterimol/L: 17.0757

Surface and Volume Properties
Accessible surface: 530.752	Positive charged surface: 243.951	Negative charged surface: 286.801	Volume: 268.375
Hydrophobic surface: 467.249	Hydrophilic surface: 63.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.