MMsINC Database Search


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MMsINC code: MMs00878007

Type: Neutral
Formula: C₁₆H₁₃BrN₂O₂S

SMILES:

Brc1ccc(N(S(=O)(=O)c2c3ncccc3ccc2)C)cc1

InChI:

InChI=1/C16H13BrN2O2S/c1-19(14-9-7-13(17)8-10-14)22(20,21)15-6-2-4-12-5-3-11-18-16(12)15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6145 kcal/mol

Physical Properties
Molecular Weight: 377.262 g/mol	logS: -4.80123	SlogP: 3.8224	Reactive groups: 0

Topological Properties
Globularity: 0.128104	Sterimol/B1: 2.24297	Sterimol/B2: 4.05793	Sterimol/B3: 4.43319
Sterimol/B4: 7.6833	Sterimol/L: 14.4103

Surface and Volume Properties
Accessible surface: 520.16	Positive charged surface: 238.25	Negative charged surface: 276.768	Volume: 297.625
Hydrophobic surface: 460.613	Hydrophilic surface: 59.547

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.