MMsINC Database Search


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MMsINC code: MMs00715252

Type: Neutral
Formula: C₁₃H₁₃BrN₂S

SMILES:

Brc1cc(ccc1)CSc1nc(cc(n1)C)C

InChI:

InChI=1/C13H13BrN2S/c1-9-6-10(2)16-13(15-9)17-8-11-4-3-5-12(14)7-11/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.07 kcal/mol

Physical Properties
Molecular Weight: 309.231 g/mol	logS: -5.39595	SlogP: 4.41464	Reactive groups: 0

Topological Properties
Globularity: 0.0741988	Sterimol/B1: 1.99954	Sterimol/B2: 3.75745	Sterimol/B3: 4.85552
Sterimol/B4: 7.1398	Sterimol/L: 15.0222

Surface and Volume Properties
Accessible surface: 519.758	Positive charged surface: 255.607	Negative charged surface: 264.152	Volume: 259
Hydrophobic surface: 458.354	Hydrophilic surface: 61.404

Pharmacophoric Properties
Hydrogen bond donors: 0	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.