MMsINC Database Search


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MMsINC code: MMs00209142

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)NCc2ccncc2)c1C

InChI:

InChI=1/C16H18ClN3O3S/c1-12-14(17)4-3-5-15(12)20(24(2,22)23)11-16(21)19-10-13-6-8-18-9-7-13/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.711 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -2.87553	SlogP: 2.39222	Reactive groups: 0

Topological Properties
Globularity: 0.0995431	Sterimol/B1: 2.45426	Sterimol/B2: 4.93391	Sterimol/B3: 5.53884
Sterimol/B4: 5.73363	Sterimol/L: 15.8701

Surface and Volume Properties
Accessible surface: 585.438	Positive charged surface: 333.96	Negative charged surface: 251.478	Volume: 320.125
Hydrophobic surface: 474.105	Hydrophilic surface: 111.333

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.