MMsINC Database Search


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MMsINC code: MMs02827361

Type: Neutral
Formula: C₈H₁₄BrNO₃S

SMILES:

BrCCSCC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C8H14BrNO3S/c1-6(11)10-7(8(12)13-2)5-14-4-3-9/h7H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2967 kcal/mol

Physical Properties
Molecular Weight: 284.174 g/mol	logS: -2.26405	SlogP: 0.7922	Reactive groups: 1

Topological Properties
Globularity: 0.0656569	Sterimol/B1: 2.12407	Sterimol/B2: 2.52368	Sterimol/B3: 3.40134
Sterimol/B4: 8.98121	Sterimol/L: 13.9963

Surface and Volume Properties
Accessible surface: 482.74	Positive charged surface: 286.434	Negative charged surface: 196.306	Volume: 226.125
Hydrophobic surface: 289.353	Hydrophilic surface: 193.387

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.