MMsINC Database Search


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MMsINC code: MMs02861915

Type: Ionized
Formula: C₁₈H₂₁ClNOS+

SMILES:

Clc1cc2Sc3c(CC(OCC[NH+](C)C)c2cc1)cccc3

InChI:

InChI=1/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-12-14(19)7-8-15(16)18/h3-8,12,16H,9-11H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6489 kcal/mol

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

Topological Properties
Globularity: 0.296975	Sterimol/B1: 3.7405	Sterimol/B2: 4.71228	Sterimol/B3: 4.89352
Sterimol/B4: 6.13856	Sterimol/L: 13.536

Surface and Volume Properties
Accessible surface: 543.108	Positive charged surface: 340.969	Negative charged surface: 202.139	Volume: 324.875
Hydrophobic surface: 470.221	Hydrophilic surface: 72.887

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:

MMs02861914
PUBCHEM-ZINC02037404