MMsINC Database Search


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MMsINC code: MMs00651461

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)ccc1OC

InChI:

InChI=1/C18H19ClN2O3S/c1-11(2)24-14-6-4-5-12(9-14)17(22)21-18(25)20-13-7-8-16(23-3)15(19)10-13/h4-11H,1-3H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.254 kcal/mol

Physical Properties
Molecular Weight: 378.88 g/mol	logS: -6.30783	SlogP: 4.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0163204	Sterimol/B1: 2.08758	Sterimol/B2: 2.56743	Sterimol/B3: 3.78038
Sterimol/B4: 6.2716	Sterimol/L: 20.8176

Surface and Volume Properties
Accessible surface: 640.476	Positive charged surface: 369.652	Negative charged surface: 270.824	Volume: 340.5
Hydrophobic surface: 479.064	Hydrophilic surface: 161.412

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.