MMsINC Database Search


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MMsINC code: MMs00685305

Type: Neutral
Formula: C₁₅H₁₃BrN₂O₂S₂

SMILES:

Brc1sc(cc1)C(=O)CSc1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C15H13BrN2O2S2/c1-18-11-4-3-9(20-2)7-10(11)17-15(18)21-8-12(19)13-5-6-14(16)22-13/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0721 kcal/mol

Physical Properties
Molecular Weight: 397.317 g/mol	logS: -6.67968	SlogP: 4.7401	Reactive groups: 0

Topological Properties
Globularity: 0.00678355	Sterimol/B1: 1.969	Sterimol/B2: 2.38268	Sterimol/B3: 2.51229
Sterimol/B4: 9.46701	Sterimol/L: 17.6458

Surface and Volume Properties
Accessible surface: 595.141	Positive charged surface: 303.061	Negative charged surface: 292.08	Volume: 313
Hydrophobic surface: 498.936	Hydrophilic surface: 96.205

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

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Ions/Tautomers related molecules: no related molecules available.