MMsINC Database Search


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MMsINC code: MMs01042025

Type: Neutral
Formula: C₁₄H₁₅BrN₂O₃S₂

SMILES:

Brc1sc(S(=O)(=O)NCC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H15BrN2O3S2/c1-10-2-4-11(5-3-10)8-16-13(18)9-17-22(19,20)14-7-6-12(15)21-14/h2-7,17H,8-9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2302 kcal/mol

Physical Properties
Molecular Weight: 403.321 g/mol	logS: -5.00391	SlogP: 2.68012	Reactive groups: 0

Topological Properties
Globularity: 0.0548674	Sterimol/B1: 3.548	Sterimol/B2: 4.13853	Sterimol/B3: 5.15633
Sterimol/B4: 5.78301	Sterimol/L: 17.0674

Surface and Volume Properties
Accessible surface: 617.29	Positive charged surface: 272.069	Negative charged surface: 345.221	Volume: 313.125
Hydrophobic surface: 472.392	Hydrophilic surface: 144.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.