MMsINC Database Search


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MMsINC code: MMs01430971

Type: Neutral
Formula: C₁₄H₁₃BrClNO₂S

SMILES:

Brc1cc(S(=O)(=O)N(Cc2ccccc2Cl)C)ccc1

InChI:

InChI=1/C14H13BrClNO2S/c1-17(10-11-5-2-3-8-14(11)16)20(18,19)13-7-4-6-12(15)9-13/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5791 kcal/mol

Physical Properties
Molecular Weight: 374.686 g/mol	logS: -4.89102	SlogP: 4.1896	Reactive groups: 0

Topological Properties
Globularity: 0.0833501	Sterimol/B1: 2.37273	Sterimol/B2: 2.3873	Sterimol/B3: 4.9263
Sterimol/B4: 6.57381	Sterimol/L: 15.5863

Surface and Volume Properties
Accessible surface: 528.203	Positive charged surface: 214.902	Negative charged surface: 313.3	Volume: 290.125
Hydrophobic surface: 478.192	Hydrophilic surface: 50.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.