MMsINC Database Search


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MMsINC code: MMs01622563

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₃S

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C

InChI:

InChI=1/C17H19BrN2O3S/c1-12(13-4-8-15(18)9-5-13)19-17(21)14-6-10-16(11-7-14)24(22,23)20(2)3/h4-12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2531 kcal/mol

Physical Properties
Molecular Weight: 411.32 g/mol	logS: -4.63007	SlogP: 3.2859	Reactive groups: 0

Topological Properties
Globularity: 0.0578482	Sterimol/B1: 2.14291	Sterimol/B2: 2.8109	Sterimol/B3: 5.67566
Sterimol/B4: 7.03692	Sterimol/L: 18.285

Surface and Volume Properties
Accessible surface: 624.167	Positive charged surface: 322.594	Negative charged surface: 301.574	Volume: 342
Hydrophobic surface: 513.192	Hydrophilic surface: 110.975

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