MMsINC Database Search


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MMsINC code: MMs02957133

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₃S

SMILES:

Brc1ccc(cc1)C1NC(=O)NC(=C)C1C(OCCSCC)=O

InChI:

InChI=1/C16H19BrN2O3S/c1-3-23-9-8-22-15(20)13-10(2)18-16(21)19-14(13)11-4-6-12(17)7-5-11/h4-7,13-14H,2-3,8-9H2,1H3,(H2,18,19,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6809 kcal/mol

Physical Properties
Molecular Weight: 399.309 g/mol	logS: -4.65698	SlogP: 3.3247	Reactive groups: 1

Topological Properties
Globularity: 0.0752065	Sterimol/B1: 4.0487	Sterimol/B2: 4.15412	Sterimol/B3: 4.16144
Sterimol/B4: 5.1428	Sterimol/L: 20.0351

Surface and Volume Properties
Accessible surface: 627.853	Positive charged surface: 349.781	Negative charged surface: 278.072	Volume: 330.75
Hydrophobic surface: 433.744	Hydrophilic surface: 194.109

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

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.