MMsINC Database Search


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MMsINC code: MMs01268745

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)N1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H18ClN3O4S2/c18-14-5-3-13(4-6-14)17(23)19-12-15(22)20-7-9-21(10-8-20)27(24,25)16-2-1-11-26-16/h1-6,11H,7-10,12H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7673 kcal/mol

Physical Properties
Molecular Weight: 427.933 g/mol	logS: -4.15363	SlogP: 1.6644	Reactive groups: 0

Topological Properties
Globularity: 0.0623738	Sterimol/B1: 2.52228	Sterimol/B2: 3.28766	Sterimol/B3: 5.30826
Sterimol/B4: 6.36992	Sterimol/L: 20.68

Surface and Volume Properties
Accessible surface: 656.063	Positive charged surface: 319.984	Negative charged surface: 336.08	Volume: 356
Hydrophobic surface: 523.092	Hydrophilic surface: 132.971

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.