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MMsINC code: MMs01349786

Type: Ionized
Formula: C₁₄H₁₅Cl₂N₂OS+

SMILES:

Clc1cc(NC(=O)C([NH2+]Cc2sccc2)C)cc(Cl)c1

InChI:

InChI=1/C14H14Cl2N2OS/c1-9(17-8-13-3-2-4-20-13)14(19)18-12-6-10(15)5-11(16)7-12/h2-7,9,17H,8H2,1H3,(H,18,19)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0252 kcal/mol

Physical Properties
Molecular Weight: 330.259 g/mol	logS: -4.69988	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.0399966	Sterimol/B1: 2.12495	Sterimol/B2: 2.53896	Sterimol/B3: 3.99235
Sterimol/B4: 8.097	Sterimol/L: 17.5426

Surface and Volume Properties
Accessible surface: 573.929	Positive charged surface: 244.979	Negative charged surface: 328.95	Volume: 293.125
Hydrophobic surface: 501.086	Hydrophilic surface: 72.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01349785
ENAMINE-ZINC03284443