MMsINC Database Search


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MMsINC code: MMs02104638

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₃S

SMILES:

Clc1ccccc1S(=O)(=O)NCc1onc(c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5865 kcal/mol

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

Topological Properties
Globularity: 0.0570966	Sterimol/B1: 3.26585	Sterimol/B2: 3.82975	Sterimol/B3: 4.42795
Sterimol/B4: 5.85646	Sterimol/L: 16.4602

Surface and Volume Properties
Accessible surface: 553.027	Positive charged surface: 236.724	Negative charged surface: 316.303	Volume: 292.25
Hydrophobic surface: 440.636	Hydrophilic surface: 112.391

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.