MMsINC Database Search


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MMsINC code: MMs00669104

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCC)ccc2)ccc1OC

InChI:

InChI=1/C17H17ClN2O3S/c1-3-23-13-6-4-5-11(9-13)16(21)20-17(24)19-12-7-8-15(22-2)14(18)10-12/h4-10H,3H2,1-2H3,(H2,19,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.728 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -5.98062	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0126923	Sterimol/B1: 2.27743	Sterimol/B2: 3.07311	Sterimol/B3: 3.36675
Sterimol/B4: 6.23822	Sterimol/L: 21.0592

Surface and Volume Properties
Accessible surface: 624.844	Positive charged surface: 362.315	Negative charged surface: 262.528	Volume: 323.75
Hydrophobic surface: 482.056	Hydrophilic surface: 142.788

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.