MMsINC Database Search


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MMsINC code: MMs02557070

Type: Neutral
Formula: C₁₇H₁₈ClIN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)N2CCN(CC2)c2cc(Cl)c(cc2)C)cc1

InChI:

InChI=1/C17H18ClIN2O2S/c1-13-2-5-15(12-17(13)18)20-8-10-21(11-9-20)24(22,23)16-6-3-14(19)4-7-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.206 kcal/mol

Physical Properties
Molecular Weight: 476.766 g/mol	logS: -5.05531	SlogP: 3.76392	Reactive groups: 0

Topological Properties
Globularity: 0.159412	Sterimol/B1: 3.86863	Sterimol/B2: 4.31868	Sterimol/B3: 5.77805
Sterimol/B4: 6.22001	Sterimol/L: 14.6435

Surface and Volume Properties
Accessible surface: 612.822	Positive charged surface: 277.791	Negative charged surface: 335.031	Volume: 347.625
Hydrophobic surface: 542.555	Hydrophilic surface: 70.267

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.