MMsINC Database Search


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MMsINC code: MMs00174887

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C18H20ClN3O3S/c19-15-6-8-17(9-7-15)26(24,25)22-11-3-4-14(13-22)18(23)21-12-16-5-1-2-10-20-16/h1-2,5-10,14H,3-4,11-13H2,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5752 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -3.17684	SlogP: 2.7185	Reactive groups: 0

Topological Properties
Globularity: 0.114956	Sterimol/B1: 3.23486	Sterimol/B2: 5.05933	Sterimol/B3: 5.10429
Sterimol/B4: 6.71136	Sterimol/L: 15.5471

Surface and Volume Properties
Accessible surface: 634.813	Positive charged surface: 355.551	Negative charged surface: 279.262	Volume: 346.75
Hydrophobic surface: 520.614	Hydrophilic surface: 114.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.