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MMsINC code: MMs01623115

Type: Neutral
Formula: C₁₄H₁₄ClNOS

SMILES:

Clc1cc(NC(=O)c2sc(CC)c(c2)C)ccc1

InChI:

InChI=1/C14H14ClNOS/c1-3-12-9(2)7-13(18-12)14(17)16-11-6-4-5-10(15)8-11/h4-8H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4219 kcal/mol

Physical Properties
Molecular Weight: 279.791 g/mol	logS: -4.57146	SlogP: 4.52459	Reactive groups: 0

Topological Properties
Globularity: 0.0409813	Sterimol/B1: 2.37043	Sterimol/B2: 2.45904	Sterimol/B3: 4.25059
Sterimol/B4: 5.65202	Sterimol/L: 15.5314

Surface and Volume Properties
Accessible surface: 506.508	Positive charged surface: 252.462	Negative charged surface: 254.047	Volume: 257.625
Hydrophobic surface: 443.549	Hydrophilic surface: 62.959

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

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Ions/Tautomers related molecules: no related molecules available.