MMsINC Database Search


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MMsINC code: MMs00586303

Type: Neutral
Formula: C₈H₉BrN₂S

SMILES:

Brc1ccc(NC(=S)NC)cc1

InChI:

InChI=1/C8H9BrN2S/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.621 kcal/mol

Physical Properties
Molecular Weight: 245.144 g/mol	logS: -3.73522	SlogP: 2.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0376514	Sterimol/B1: 2.75077	Sterimol/B2: 2.91441	Sterimol/B3: 3.48653
Sterimol/B4: 4.18931	Sterimol/L: 13.7186

Surface and Volume Properties
Accessible surface: 401.909	Positive charged surface: 204.583	Negative charged surface: 197.326	Volume: 191
Hydrophobic surface: 304.591	Hydrophilic surface: 97.318

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