MMsINC Database Search


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MMsINC code: MMs00358789

Type: Neutral
Formula: C₁₆H₂₂ClN₃O₃S

SMILES:

Clc1ccccc1C(=O)N1CCN(S(=O)(=O)N2CCCCC2)CC1

InChI:

InChI=1/C16H22ClN3O3S/c17-15-7-3-2-6-14(15)16(21)18-10-12-20(13-11-18)24(22,23)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5445 kcal/mol

Physical Properties
Molecular Weight: 371.889 g/mol	logS: -2.71921	SlogP: 1.8285	Reactive groups: 0

Topological Properties
Globularity: 0.0899689	Sterimol/B1: 3.04191	Sterimol/B2: 3.2665	Sterimol/B3: 5.89644
Sterimol/B4: 6.1095	Sterimol/L: 16.203

Surface and Volume Properties
Accessible surface: 580.972	Positive charged surface: 369.403	Negative charged surface: 211.569	Volume: 326.625
Hydrophobic surface: 503.515	Hydrophilic surface: 77.457

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.