MMsINC Database Search


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MMsINC code: MMs00419038

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1cc(N(S(=O)(=O)C)CCCC(=O)NCc2ncccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1842 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -2.95167	SlogP: 2.864	Reactive groups: 0

Topological Properties
Globularity: 0.0351731	Sterimol/B1: 2.30192	Sterimol/B2: 2.39569	Sterimol/B3: 4.13842
Sterimol/B4: 9.28331	Sterimol/L: 18.7046

Surface and Volume Properties
Accessible surface: 638.284	Positive charged surface: 350.107	Negative charged surface: 288.177	Volume: 340
Hydrophobic surface: 519.844	Hydrophilic surface: 118.44

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.