MMsINC Database Search


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MMsINC code: MMs00878618

Type: Neutral
Formula: C₁₈H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)C2(CC2)C(=O)NCCCN2CCCCC2)cc1

InChI:

InChI=1/C18H25ClN2O3S/c19-15-5-7-16(8-6-15)25(23,24)18(9-10-18)17(22)20-11-4-14-21-12-2-1-3-13-21/h5-8H,1-4,9-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3984 kcal/mol

Physical Properties
Molecular Weight: 384.928 g/mol	logS: -3.83862	SlogP: 2.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0781782	Sterimol/B1: 4.00742	Sterimol/B2: 4.04558	Sterimol/B3: 5.55769
Sterimol/B4: 7.04237	Sterimol/L: 15.8148

Surface and Volume Properties
Accessible surface: 630.654	Positive charged surface: 374.408	Negative charged surface: 256.245	Volume: 356
Hydrophobic surface: 514.947	Hydrophilic surface: 115.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00878619
CHEMDIV-ZINC02467408