MMsINC Database Search


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MMsINC code: MMs00183380

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1cc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)ccc1

InChI:

InChI=1/C17H17ClN2O4S/c18-14-4-2-5-15(12-14)19-17(21)13-3-1-6-16(11-13)25(22,23)20-7-9-24-10-8-20/h1-6,11-12H,7-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9722 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.2942	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0346028	Sterimol/B1: 2.45259	Sterimol/B2: 2.79861	Sterimol/B3: 4.61112
Sterimol/B4: 8.91293	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 598.878	Positive charged surface: 324.082	Negative charged surface: 274.797	Volume: 325.75
Hydrophobic surface: 494.345	Hydrophilic surface: 104.533

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.