MMsINC Database Search


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MMsINC code: MMs00077314

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)CN1CCN(S(=O)(=O)C)CC1

InChI:

InChI=1/C12H17ClN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2764 kcal/mol

Physical Properties
Molecular Weight: 288.799 g/mol	logS: -2.0235	SlogP: 1.6836	Reactive groups: 0

Topological Properties
Globularity: 0.113793	Sterimol/B1: 2.79725	Sterimol/B2: 2.97894	Sterimol/B3: 4.38197
Sterimol/B4: 5.37689	Sterimol/L: 15.3674

Surface and Volume Properties
Accessible surface: 494.45	Positive charged surface: 282.299	Negative charged surface: 212.151	Volume: 257.375
Hydrophobic surface: 425.952	Hydrophilic surface: 68.498

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

MMs00077315
ASINEX-ZINC00115834