MMsINC Database Search


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MMsINC code: MMs03027794

Type: Ionized
Formula: C₁₄H₁₈Cl₂NS+

SMILES:

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

InChI:

InChI=1/C14H17Cl2NS/c1-10(2)17(6-5-15)8-11-9-18-14-4-3-12(16)7-13(11)14/h3-4,7,9-10H,5-6,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5124 kcal/mol

Physical Properties
Molecular Weight: 303.277 g/mol	logS: -4.88636	SlogP: 3.8532	Reactive groups: 1

Topological Properties
Globularity: 0.170509	Sterimol/B1: 2.14189	Sterimol/B2: 4.47034	Sterimol/B3: 5.63019
Sterimol/B4: 5.93675	Sterimol/L: 12.6211

Surface and Volume Properties
Accessible surface: 517.178	Positive charged surface: 232.118	Negative charged surface: 282.187	Volume: 284.25
Hydrophobic surface: 400.941	Hydrophilic surface: 116.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03027793
PUBCHEM-ZINC03631724