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MMsINC code: MMs02696117

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)\C=C\c2oc(cc2)C)c1C

InChI:

InChI=1/C16H15ClN2O2S/c1-10-6-7-12(21-10)8-9-15(20)19-16(22)18-14-5-3-4-13(17)11(14)2/h3-9H,1-2H3,(H2,18,19,20,22)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7563 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -6.2839	SlogP: 4.07624	Reactive groups: 0

Topological Properties
Globularity: 0.0197474	Sterimol/B1: 2.54316	Sterimol/B2: 2.78037	Sterimol/B3: 3.65192
Sterimol/B4: 5.84644	Sterimol/L: 18.9205

Surface and Volume Properties
Accessible surface: 588.023	Positive charged surface: 287.915	Negative charged surface: 300.108	Volume: 301.25
Hydrophobic surface: 474.929	Hydrophilic surface: 113.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.