MMsINC Database Search


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MMsINC code: MMs00886114

Type: Neutral
Formula: C₁₈H₁₇BrN₂OS

SMILES:

Brc1ccc(cc1)C(=O)NCCSc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17BrN2OS/c1-12-17(15-4-2-3-5-16(15)21-12)23-11-10-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.413 kcal/mol

Physical Properties
Molecular Weight: 389.317 g/mol	logS: -6.04043	SlogP: 4.76092	Reactive groups: 0

Topological Properties
Globularity: 0.0779201	Sterimol/B1: 2.18262	Sterimol/B2: 3.74346	Sterimol/B3: 4.6187
Sterimol/B4: 8.13228	Sterimol/L: 18.3508

Surface and Volume Properties
Accessible surface: 621.227	Positive charged surface: 302.988	Negative charged surface: 313.806	Volume: 333.375
Hydrophobic surface: 525.167	Hydrophilic surface: 96.06

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.