MMsINC Database Search


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MMsINC code: MMs00958835

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCc2onc(n2)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C16H14ClN3O3S/c1-11-2-4-12(5-3-11)16-19-15(23-20-16)10-18-24(21,22)14-8-6-13(17)7-9-14/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4305 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -5.99782	SlogP: 3.44332	Reactive groups: 0

Topological Properties
Globularity: 0.0458374	Sterimol/B1: 4.01883	Sterimol/B2: 4.06051	Sterimol/B3: 4.18503
Sterimol/B4: 5.95337	Sterimol/L: 18.0829

Surface and Volume Properties
Accessible surface: 605.431	Positive charged surface: 269.191	Negative charged surface: 336.241	Volume: 307.625
Hydrophobic surface: 465.498	Hydrophilic surface: 139.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.