MMsINC Database Search


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MMsINC code: MMs00958810

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)NCc2onc(n2)-c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4646 kcal/mol

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

Topological Properties
Globularity: 0.0456724	Sterimol/B1: 3.90661	Sterimol/B2: 4.20044	Sterimol/B3: 4.30494
Sterimol/B4: 5.51491	Sterimol/L: 18.2965

Surface and Volume Properties
Accessible surface: 605.92	Positive charged surface: 270.435	Negative charged surface: 335.485	Volume: 308
Hydrophobic surface: 467.063	Hydrophilic surface: 138.857

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.