MMsINC Database Search


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MMsINC code: MMs02522983

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1cc(SC)ccc1

InChI:

InChI=1/C18H19ClN2O4S2/c1-26-15-4-2-3-14(12-15)20-18(22)13-5-6-16(19)17(11-13)27(23,24)21-7-9-25-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6608 kcal/mol

Physical Properties
Molecular Weight: 426.945 g/mol	logS: -5.3156	SlogP: 3.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0431072	Sterimol/B1: 2.29753	Sterimol/B2: 3.56602	Sterimol/B3: 4.41126
Sterimol/B4: 7.50244	Sterimol/L: 19.1825

Surface and Volume Properties
Accessible surface: 637.52	Positive charged surface: 350.592	Negative charged surface: 286.929	Volume: 362.25
Hydrophobic surface: 496.304	Hydrophilic surface: 141.216

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.