MMsINC Database Search


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MMsINC code: MMs02858754

Type: Ionized
Formula: C₁₈H₂₁ClNOS+

SMILES:

Clc1cc2c(Sc3c(CC2OCC[NH+](C)C)cccc3)cc1

InChI:

InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,12,16H,9-11H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0411 kcal/mol

Physical Properties
Molecular Weight: 334.891 g/mol	logS: -5.138	SlogP: 3.34497	Reactive groups: 0

Topological Properties
Globularity: 0.108337	Sterimol/B1: 3.33087	Sterimol/B2: 4.67761	Sterimol/B3: 4.96808
Sterimol/B4: 6.17894	Sterimol/L: 14.9455

Surface and Volume Properties
Accessible surface: 561.257	Positive charged surface: 355.667	Negative charged surface: 205.59	Volume: 327.625
Hydrophobic surface: 484.361	Hydrophilic surface: 76.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs02858753
PUBCHEM-ZINC02029805