MMsINC Database Search


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MMsINC code: MMs00651667

Type: Neutral
Formula: C₁₃H₁₀BrN₃O₂S

SMILES:

Brc1ccccc1C(=O)NC(=S)Nc1ncccc1O

InChI:

InChI=1/C13H10BrN3O2S/c14-9-5-2-1-4-8(9)12(19)17-13(20)16-11-10(18)6-3-7-15-11/h1-7,18H,(H2,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.343 kcal/mol

Physical Properties
Molecular Weight: 352.212 g/mol	logS: -4.59992	SlogP: 2.6765	Reactive groups: 0

Topological Properties
Globularity: 0.00128103	Sterimol/B1: 2.25053	Sterimol/B2: 2.41547	Sterimol/B3: 2.71613
Sterimol/B4: 6.73681	Sterimol/L: 16.2284

Surface and Volume Properties
Accessible surface: 512.952	Positive charged surface: 254.922	Negative charged surface: 258.03	Volume: 267.375
Hydrophobic surface: 367.031	Hydrophilic surface: 145.921

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: no related molecules available.