MMsINC Database Search


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MMsINC code: MMs00649560

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1C(OC)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-11(2)26-14-7-4-12(5-8-14)17(23)22-19(27)21-13-6-9-16(20)15(10-13)18(24)25-3/h4-11H,1-3H3,(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.135 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.63918	SlogP: 4.0406	Reactive groups: 0

Topological Properties
Globularity: 0.0164875	Sterimol/B1: 2.45008	Sterimol/B2: 4.0412	Sterimol/B3: 4.25903
Sterimol/B4: 6.64465	Sterimol/L: 20.7944

Surface and Volume Properties
Accessible surface: 670.773	Positive charged surface: 391.778	Negative charged surface: 278.995	Volume: 358.5
Hydrophobic surface: 489.804	Hydrophilic surface: 180.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.