MMsINC Database Search


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MMsINC code: MMs02711162

Type: Neutral
Formula: C₁₃H₁₄BrN₃S₂

SMILES:

Brc1sc(cc1)CCNC(=S)Nc1ncc(cc1)C

InChI:

InChI=1/C13H14BrN3S2/c1-9-2-5-12(16-8-9)17-13(18)15-7-6-10-3-4-11(14)19-10/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1207 kcal/mol

Physical Properties
Molecular Weight: 356.312 g/mol	logS: -4.89611	SlogP: 3.74309	Reactive groups: 0

Topological Properties
Globularity: 0.0240023	Sterimol/B1: 3.07877	Sterimol/B2: 3.35312	Sterimol/B3: 3.84068
Sterimol/B4: 5.2617	Sterimol/L: 18.8442

Surface and Volume Properties
Accessible surface: 568.722	Positive charged surface: 285.148	Negative charged surface: 283.574	Volume: 289.875
Hydrophobic surface: 465.762	Hydrophilic surface: 102.96

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.