MMsINC Database Search


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MMsINC code: MMs02102694

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)\C=C/1\SC(=O)NC\1=O

InChI:

InChI=1/C17H13ClN2O4S/c1-23-13-6-10(7-14-16(21)20-17(22)25-14)2-4-12(13)24-9-11-3-5-15(18)19-8-11/h2-8H,9H2,1H3,(H,20,21,22)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7046 kcal/mol

Physical Properties
Molecular Weight: 376.82 g/mol	logS: -4.74673	SlogP: 3.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0505972	Sterimol/B1: 2.25432	Sterimol/B2: 2.92175	Sterimol/B3: 4.12924
Sterimol/B4: 8.22084	Sterimol/L: 19.496

Surface and Volume Properties
Accessible surface: 608.087	Positive charged surface: 324.764	Negative charged surface: 283.323	Volume: 316.75
Hydrophobic surface: 404.569	Hydrophilic surface: 203.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.