MMsINC Database Search


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MMsINC code: MMs02786022

Type: Neutral
Formula: C₁₇H₁₈BrNO₃S₂

SMILES:

Brc1ccc(cc1)C1SCCN1S(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H18BrNO3S2/c1-2-22-15-7-9-16(10-8-15)24(20,21)19-11-12-23-17(19)13-3-5-14(18)6-4-13/h3-10,17H,2,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8129 kcal/mol

Physical Properties
Molecular Weight: 428.371 g/mol	logS: -5.55577	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.110185	Sterimol/B1: 3.17244	Sterimol/B2: 4.40211	Sterimol/B3: 5.04811
Sterimol/B4: 7.02825	Sterimol/L: 14.6779

Surface and Volume Properties
Accessible surface: 569.446	Positive charged surface: 287.957	Negative charged surface: 281.489	Volume: 340.25
Hydrophobic surface: 444.626	Hydrophilic surface: 124.82

Pharmacophoric Properties
Hydrogen bond donors: 0	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.