MMsINC Database Search


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MMsINC code: MMs00620090

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1NC(=S)NC(=O)c1cc(OC(C)C)ccc1

InChI:

InChI=1/C17H17ClN2O2S/c1-11(2)22-13-7-5-6-12(10-13)16(21)20-17(23)19-15-9-4-3-8-14(15)18/h3-11H,1-2H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.402 kcal/mol

Physical Properties
Molecular Weight: 348.854 g/mol	logS: -6.25745	SlogP: 4.254	Reactive groups: 0

Topological Properties
Globularity: 0.0196898	Sterimol/B1: 2.35514	Sterimol/B2: 2.57404	Sterimol/B3: 3.95295
Sterimol/B4: 6.20481	Sterimol/L: 19.226

Surface and Volume Properties
Accessible surface: 601.47	Positive charged surface: 308.957	Negative charged surface: 292.513	Volume: 314.625
Hydrophobic surface: 455.669	Hydrophilic surface: 145.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.