MMsINC Database Search


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MMsINC code: MMs00396624

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)c(cc1)C

InChI:

InChI=1/C18H21ClN2O2S/c1-15-7-8-17(19)13-18(15)24(22,23)21-11-9-20(10-12-21)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8298 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.00783	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.0980223	Sterimol/B1: 2.53164	Sterimol/B2: 3.73353	Sterimol/B3: 4.68869
Sterimol/B4: 6.48321	Sterimol/L: 16.974

Surface and Volume Properties
Accessible surface: 584.657	Positive charged surface: 317.109	Negative charged surface: 267.548	Volume: 331.75
Hydrophobic surface: 526.946	Hydrophilic surface: 57.711

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

MMs00396625
ASINEX-ZINC04892955