MMsINC Database Search


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MMsINC code: MMs01870286

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2onc(n2)-c2cc(ccc2)C)C(C)C)cc1

InChI:

InChI=1/C19H20ClN3O3S/c1-13(2)23(27(24,25)17-9-7-16(20)8-10-17)12-18-21-19(22-26-18)15-6-4-5-14(3)11-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7068 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -6.72782	SlogP: 4.56412	Reactive groups: 0

Topological Properties
Globularity: 0.140977	Sterimol/B1: 2.48975	Sterimol/B2: 3.0712	Sterimol/B3: 5.31994
Sterimol/B4: 7.77048	Sterimol/L: 15.0843

Surface and Volume Properties
Accessible surface: 589.215	Positive charged surface: 288.255	Negative charged surface: 300.96	Volume: 359.75
Hydrophobic surface: 457.517	Hydrophilic surface: 131.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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.