MMsINC Database Search


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MMsINC code: MMs00608753

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C17H17ClN2O2S/c1-11(2)22-13-9-7-12(8-10-13)16(21)20-17(23)19-15-6-4-3-5-14(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)=144.68 kcal/mol

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

Topological Properties
Globularity: 0.0226984	Sterimol/B1: 1.99268	Sterimol/B2: 3.89689	Sterimol/B3: 4.78261
Sterimol/B4: 4.97948	Sterimol/L: 19.6606

Surface and Volume Properties
Accessible surface: 597.009	Positive charged surface: 304.256	Negative charged surface: 292.754	Volume: 315.25
Hydrophobic surface: 449.154	Hydrophilic surface: 147.855

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.