MMsINC Database Search


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MMsINC code: MMs00850424

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2c3ncccc3ccc2)ccc1C

InChI:

InChI=1/C16H13ClN2O2S/c1-11-7-8-13(10-14(11)17)19-22(20,21)15-6-2-4-12-5-3-9-18-16(12)15/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5847 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -4.53002	SlogP: 3.99742	Reactive groups: 0

Topological Properties
Globularity: 0.272245	Sterimol/B1: 2.45187	Sterimol/B2: 3.75857	Sterimol/B3: 5.3881
Sterimol/B4: 6.688	Sterimol/L: 13.2361

Surface and Volume Properties
Accessible surface: 525.17	Positive charged surface: 261.727	Negative charged surface: 258.489	Volume: 288
Hydrophobic surface: 444.422	Hydrophilic surface: 80.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.