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MMsINC code: MMs02373794

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)C2=N)cc1

InChI:

InChI=1/C17H18ClN3O2S/c1-12-4-3-5-16(13(12)2)20-10-11-21(17(20)19)24(22,23)15-8-6-14(18)7-9-15/h3-9,19H,10-11H2,1-2H3/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1944 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -4.98144	SlogP: 3.40251	Reactive groups: 0

Topological Properties
Globularity: 0.123229	Sterimol/B1: 3.14232	Sterimol/B2: 3.33915	Sterimol/B3: 4.59279
Sterimol/B4: 7.15368	Sterimol/L: 15.1651

Surface and Volume Properties
Accessible surface: 574.315	Positive charged surface: 293.609	Negative charged surface: 280.705	Volume: 324
Hydrophobic surface: 479.05	Hydrophilic surface: 95.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.