MMsINC Database Search


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MMsINC code: MMs01233258

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S

SMILES:

Clc1ccc(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1

InChI:

InChI=1/C15H13ClN2O3S/c1-10-13(3-2-4-14(10)18(20)21)17-15(19)9-22-12-7-5-11(16)6-8-12/h2-8H,9H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.018 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -6.0877	SlogP: 4.28742	Reactive groups: 0

Topological Properties
Globularity: 0.0121606	Sterimol/B1: 2.00148	Sterimol/B2: 2.43977	Sterimol/B3: 2.81624
Sterimol/B4: 6.71345	Sterimol/L: 18.8304

Surface and Volume Properties
Accessible surface: 548.568	Positive charged surface: 229.261	Negative charged surface: 319.307	Volume: 288.25
Hydrophobic surface: 408.074	Hydrophilic surface: 140.494

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