MMsINC Database Search


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MMsINC code: MMs00108501

Type: Neutral
Formula: C₁₃H₈BrNOS

SMILES:

Brc1cc(-c2sc3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C13H8BrNOS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2405 kcal/mol

Physical Properties
Molecular Weight: 306.183 g/mol	logS: -5.48409	SlogP: 4.4314	Reactive groups: 0

Topological Properties
Globularity: 0.00216088	Sterimol/B1: 2.20474	Sterimol/B2: 2.30468	Sterimol/B3: 4.3064
Sterimol/B4: 5.12047	Sterimol/L: 14.0608

Surface and Volume Properties
Accessible surface: 465.841	Positive charged surface: 198.451	Negative charged surface: 267.39	Volume: 237.5
Hydrophobic surface: 405.304	Hydrophilic surface: 60.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.