MMsINC Database Search


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MMsINC code: MMs02762153

Type: Neutral
Formula: C₁₇H₁₅BrO₃S

SMILES:

Brc1ccc(cc1)C(=O)CC(Sc1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C17H15BrO3S/c1-11-3-2-4-14(9-11)22-16(17(20)21)10-15(19)12-5-7-13(18)8-6-12/h2-9,16H,10H2,1H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0585 kcal/mol

Physical Properties
Molecular Weight: 379.274 g/mol	logS: -5.9476	SlogP: 4.57582	Reactive groups: 0

Topological Properties
Globularity: 0.0567946	Sterimol/B1: 2.55358	Sterimol/B2: 2.61395	Sterimol/B3: 4.79413
Sterimol/B4: 6.95482	Sterimol/L: 18.4848

Surface and Volume Properties
Accessible surface: 579.465	Positive charged surface: 263.594	Negative charged surface: 315.871	Volume: 312
Hydrophobic surface: 454.602	Hydrophilic surface: 124.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02762154
PUBCHEM-ZINC01057755