MMsINC Database Search


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MMsINC code: MMs00679382

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)c1C

InChI:

InChI=1/C18H19ClN2O2S/c1-11(2)23-14-7-4-6-13(10-14)17(22)21-18(24)20-16-9-5-8-15(19)12(16)3/h4-11H,1-3H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.79 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -6.41792	SlogP: 4.56242	Reactive groups: 0

Topological Properties
Globularity: 0.0287242	Sterimol/B1: 2.45744	Sterimol/B2: 3.09437	Sterimol/B3: 3.98432
Sterimol/B4: 6.47244	Sterimol/L: 19.7681

Surface and Volume Properties
Accessible surface: 614.303	Positive charged surface: 324.793	Negative charged surface: 289.51	Volume: 334.375
Hydrophobic surface: 468.235	Hydrophilic surface: 146.068

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.