MMsINC Database Search


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MMsINC code: MMs02171426

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)C(C)C)CC3)c2cc1

InChI:

InChI=1/C16H20ClN3O2S/c1-12(2)23(21,22)20-9-7-19(8-10-20)16-5-6-18-15-11-13(17)3-4-14(15)16/h3-6,11-12H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.878 kcal/mol

Physical Properties
Molecular Weight: 353.874 g/mol	logS: -3.32242	SlogP: 2.7484	Reactive groups: 0

Topological Properties
Globularity: 0.066683	Sterimol/B1: 3.26859	Sterimol/B2: 3.87792	Sterimol/B3: 4.96643
Sterimol/B4: 5.09886	Sterimol/L: 16.9322

Surface and Volume Properties
Accessible surface: 556.38	Positive charged surface: 332.572	Negative charged surface: 220.531	Volume: 316.125
Hydrophobic surface: 437.052	Hydrophilic surface: 119.328

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.