MMsINC Database Search


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MMsINC code: MMs01625728

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NC(C)c1sccc1

InChI:

InChI=1/C17H19ClN2O4S2/c1-12(15-3-2-10-25-15)19-17(21)13-4-5-14(18)16(11-13)26(22,23)20-6-8-24-9-7-20/h2-5,10-12H,6-9H2,1H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6702 kcal/mol

Physical Properties
Molecular Weight: 414.934 g/mol	logS: -4.37212	SlogP: 3.0089	Reactive groups: 0

Topological Properties
Globularity: 0.0778211	Sterimol/B1: 2.17015	Sterimol/B2: 3.15354	Sterimol/B3: 5.73038
Sterimol/B4: 6.06336	Sterimol/L: 17.7864

Surface and Volume Properties
Accessible surface: 627.194	Positive charged surface: 340.536	Negative charged surface: 286.658	Volume: 349
Hydrophobic surface: 507.221	Hydrophilic surface: 119.973

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.