MMsINC Database Search


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MMsINC code: MMs02338404

Type: Neutral
Formula: C₁₅H₂₀BrNO₂S

SMILES:

BrC1CCN(CC1)C(SCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C15H20BrNO2S/c16-13-6-8-17(9-7-13)14(20-11-15(18)19)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2963 kcal/mol

Physical Properties
Molecular Weight: 358.3 g/mol	logS: -3.83216	SlogP: 3.65217	Reactive groups: 0

Topological Properties
Globularity: 0.0872038	Sterimol/B1: 3.10536	Sterimol/B2: 3.54119	Sterimol/B3: 3.60334
Sterimol/B4: 7.88852	Sterimol/L: 15.7081

Surface and Volume Properties
Accessible surface: 546.469	Positive charged surface: 297.039	Negative charged surface: 249.43	Volume: 302.625
Hydrophobic surface: 343.583	Hydrophilic surface: 202.886

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02338405
NCID-ZINC01711360