MMsINC Database Search


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MMsINC code: MMs02101683

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)-c1noc(c1)CNS(=O)(=O)c1ccccc1

InChI:

InChI=1/C16H13ClN2O3S/c17-13-8-6-12(7-9-13)16-10-14(22-19-16)11-18-23(20,21)15-4-2-1-3-5-15/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.642 kcal/mol

Physical Properties
Molecular Weight: 348.81 g/mol	logS: -4.9195	SlogP: 3.7399	Reactive groups: 0

Topological Properties
Globularity: 0.0534914	Sterimol/B1: 2.6797	Sterimol/B2: 3.31861	Sterimol/B3: 4.95342
Sterimol/B4: 6.39648	Sterimol/L: 17.5385

Surface and Volume Properties
Accessible surface: 572.19	Positive charged surface: 236.925	Negative charged surface: 335.265	Volume: 295.875
Hydrophobic surface: 455.978	Hydrophilic surface: 116.212

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.