MMsINC Database Search


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MMsINC code: MMs01304554

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC(CNCc2ccccc2)(C)C)cc1

InChI:

InChI=1/C17H21ClN2O2S/c1-17(2,13-19-12-14-6-4-3-5-7-14)20-23(21,22)16-10-8-15(18)9-11-16/h3-11,19-20H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4784 kcal/mol

Physical Properties
Molecular Weight: 352.886 g/mol	logS: -4.14641	SlogP: 3.4531	Reactive groups: 0

Topological Properties
Globularity: 0.156038	Sterimol/B1: 2.19917	Sterimol/B2: 3.43601	Sterimol/B3: 5.23507
Sterimol/B4: 9.65781	Sterimol/L: 13.7069

Surface and Volume Properties
Accessible surface: 589.707	Positive charged surface: 303.841	Negative charged surface: 285.866	Volume: 323.625
Hydrophobic surface: 487.15	Hydrophilic surface: 102.557

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

MMs01304555
ENAMINE-ZINC03201709