MMsINC Database Search


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MMsINC code: MMs02867711

Type: Neutral
Formula: C₁₇H₁₄BrNO₃S

SMILES:

Brc1cc(S(Oc2c3nc(ccc3ccc2)C)(=O)=O)c(cc1)C

InChI:

InChI=1/C17H14BrNO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6692 kcal/mol

Physical Properties
Molecular Weight: 392.273 g/mol	logS: -5.635	SlogP: 4.38184	Reactive groups: 0

Topological Properties
Globularity: 0.125839	Sterimol/B1: 2.12711	Sterimol/B2: 2.2695	Sterimol/B3: 5.21188
Sterimol/B4: 7.59003	Sterimol/L: 14.183

Surface and Volume Properties
Accessible surface: 554.417	Positive charged surface: 242.509	Negative charged surface: 306.501	Volume: 309.5
Hydrophobic surface: 493.625	Hydrophilic surface: 60.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.