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MMsINC code: MMs02593458

Type: Neutral
Formula: C₁₆H₁₁BrN₂O₄S

SMILES:

Brc1oc(cc1)\C=C\1/SC(=NC/1=O)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C16H11BrN2O4S/c1-8-2-3-9(15(21)22)6-11(8)18-16-19-14(20)12(24-16)7-10-4-5-13(17)23-10/h2-7H,1H3,(H,21,22)(H,18,19,20)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5074 kcal/mol

Physical Properties
Molecular Weight: 407.244 g/mol	logS: -6.29238	SlogP: 4.13112	Reactive groups: 0

Topological Properties
Globularity: 0.00326352	Sterimol/B1: 2.12717	Sterimol/B2: 2.45593	Sterimol/B3: 2.50736
Sterimol/B4: 8.67405	Sterimol/L: 16.2573

Surface and Volume Properties
Accessible surface: 580.558	Positive charged surface: 262.03	Negative charged surface: 318.528	Volume: 309.25
Hydrophobic surface: 393.466	Hydrophilic surface: 187.092

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02593459
OTAVA-ZINC05372742