MMsINC Database Search


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MMsINC code: MMs00226925

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1

InChI:

InChI=1/C16H18ClN3O3S/c1-3-20(4-2)24(22,23)14-7-5-6-12(10-14)16(21)19-15-9-8-13(17)11-18-15/h5-11H,3-4H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.995 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -3.71026	SlogP: 3.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0435127	Sterimol/B1: 2.38596	Sterimol/B2: 2.52169	Sterimol/B3: 5.3532
Sterimol/B4: 7.36473	Sterimol/L: 18.7017

Surface and Volume Properties
Accessible surface: 592.356	Positive charged surface: 319.177	Negative charged surface: 273.179	Volume: 323.75
Hydrophobic surface: 445.014	Hydrophilic surface: 147.342

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.