MMsINC Database Search


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MMsINC code: MMs02115927

Type: Neutral
Formula: C₁₇H₁₈ClNO₅S₂

SMILES:

Clc1ccc(S(=O)(=O)CCNC(=O)C(S(=O)(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C17H18ClNO5S2/c1-13(26(23,24)16-5-3-2-4-6-16)17(20)19-11-12-25(21,22)15-9-7-14(18)8-10-15/h2-10,13H,11-12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8693 kcal/mol

Physical Properties
Molecular Weight: 415.918 g/mol	logS: -4.69467	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0562121	Sterimol/B1: 2.74235	Sterimol/B2: 3.48133	Sterimol/B3: 5.25615
Sterimol/B4: 5.55135	Sterimol/L: 20.4721

Surface and Volume Properties
Accessible surface: 654.18	Positive charged surface: 289.705	Negative charged surface: 364.475	Volume: 347.875
Hydrophobic surface: 488.418	Hydrophilic surface: 165.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.