MMsINC Database Search


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MMsINC code: MMs00593567

Type: Neutral
Formula: C₁₂H₁₂BrNO₂S

SMILES:

Brc1ccc(cc1)CC(=O)NC1CCSC1=O

InChI:

InChI=1/C12H12BrNO2S/c13-9-3-1-8(2-4-9)7-11(15)14-10-5-6-17-12(10)16/h1-4,10H,5-7H2,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5963 kcal/mol

Physical Properties
Molecular Weight: 314.203 g/mol	logS: -4.41267	SlogP: 2.13987	Reactive groups: 0

Topological Properties
Globularity: 0.0708246	Sterimol/B1: 2.98276	Sterimol/B2: 3.12119	Sterimol/B3: 4.24025
Sterimol/B4: 4.76329	Sterimol/L: 15.9318

Surface and Volume Properties
Accessible surface: 493.457	Positive charged surface: 240	Negative charged surface: 253.457	Volume: 246.375
Hydrophobic surface: 368.112	Hydrophilic surface: 125.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.