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MMsINC code: MMs00986344

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₂S

SMILES:

Clc1cc2c(N(C)C(=O)C=C2SCC(=O)NCCCC)cc1

InChI:

InChI=1/C16H19ClN2O2S/c1-3-4-7-18-15(20)10-22-14-9-16(21)19(2)13-6-5-11(17)8-12(13)14/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8932 kcal/mol

Physical Properties
Molecular Weight: 338.859 g/mol	logS: -5.11769	SlogP: 3.3068	Reactive groups: 0

Topological Properties
Globularity: 0.00914774	Sterimol/B1: 2.37677	Sterimol/B2: 2.38352	Sterimol/B3: 4.31953
Sterimol/B4: 6.99426	Sterimol/L: 19.0068

Surface and Volume Properties
Accessible surface: 592.644	Positive charged surface: 359.958	Negative charged surface: 232.686	Volume: 313.25
Hydrophobic surface: 451.544	Hydrophilic surface: 141.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.