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MMsINC code: MMs00419036

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CCCC(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C17H20ClN3O3S/c1-25(23,24)21(16-7-2-6-15(18)11-16)10-4-8-17(22)20-13-14-5-3-9-19-12-14/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5459 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -2.79875	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.0331571	Sterimol/B1: 2.29075	Sterimol/B2: 2.49355	Sterimol/B3: 4.09852
Sterimol/B4: 9.29772	Sterimol/L: 18.6949

Surface and Volume Properties
Accessible surface: 634.571	Positive charged surface: 359.058	Negative charged surface: 275.513	Volume: 339.625
Hydrophobic surface: 512.436	Hydrophilic surface: 122.135

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.