MMsINC Database Search


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MMsINC code: MMs02940980

Type: Neutral
Formula: C₁₃H₁₁BrClN₃S

SMILES:

Brc1ccc(nc1)NC(=S)NCc1ccc(Cl)cc1

InChI:

InChI=1/C13H11BrClN3S/c14-10-3-6-12(16-8-10)18-13(19)17-7-9-1-4-11(15)5-2-9/h1-6,8H,7H2,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2992 kcal/mol

Physical Properties
Molecular Weight: 356.675 g/mol	logS: -5.29053	SlogP: 4.2505	Reactive groups: 0

Topological Properties
Globularity: 0.05124	Sterimol/B1: 2.42143	Sterimol/B2: 3.96286	Sterimol/B3: 4.25489
Sterimol/B4: 4.82219	Sterimol/L: 18.7929

Surface and Volume Properties
Accessible surface: 540.252	Positive charged surface: 232.001	Negative charged surface: 308.252	Volume: 278.125
Hydrophobic surface: 436.459	Hydrophilic surface: 103.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.