MMsINC Database Search


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MMsINC code: MMs01697217

Type: Tautomer
Formula: C₁₂H₁₂BrNS

SMILES:

Brc1cc(sc1)CNCc1ccccc1

InChI:

InChI=1/C12H12BrNS/c13-11-6-12(15-9-11)8-14-7-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7579 kcal/mol

Physical Properties
Molecular Weight: 282.205 g/mol	logS: -3.79034	SlogP: 4.3332	Reactive groups: 0

Topological Properties
Globularity: 0.115849	Sterimol/B1: 2.49835	Sterimol/B2: 3.94727	Sterimol/B3: 4.22875
Sterimol/B4: 4.61715	Sterimol/L: 14.4911

Surface and Volume Properties
Accessible surface: 484.015	Positive charged surface: 213.564	Negative charged surface: 270.451	Volume: 235.875
Hydrophobic surface: 459.489	Hydrophilic surface: 24.526

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01697216
ENAMINE-ZINC06787325