MMsINC Database Search


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MMsINC code: MMs03027798

Type: Ionized
Formula: C₁₅H₂₁ClNOS+

SMILES:

Clc1cc2c(scc2C[NH+](C(C)(C)C)CCO)cc1

InChI:

InChI=1/C15H20ClNOS/c1-15(2,3)17(6-7-18)9-11-10-19-14-5-4-12(16)8-13(11)14/h4-5,8,10,18H,6-7,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1439 kcal/mol

Physical Properties
Molecular Weight: 298.858 g/mol	logS: -4.24575	SlogP: 2.9968	Reactive groups: 0

Topological Properties
Globularity: 0.251253	Sterimol/B1: 2.47228	Sterimol/B2: 4.72462	Sterimol/B3: 5.46662
Sterimol/B4: 5.58647	Sterimol/L: 12.6303

Surface and Volume Properties
Accessible surface: 501.951	Positive charged surface: 286.582	Negative charged surface: 212.384	Volume: 291.5
Hydrophobic surface: 422.034	Hydrophilic surface: 79.917

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

search links for this molecule:

Parent related molecule:

MMs03027797
PUBCHEM-ZINC03631733