MMsINC Database Search


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MMsINC code: MMs01589886

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₄S₂

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1S(=O)(=O)N(CC)CC

InChI:

InChI=1/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)17-12-14(8-11-16(17)18)19-25(21,22)15-9-6-13(3)7-10-15/h6-12,19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0731 kcal/mol

Physical Properties
Molecular Weight: 416.95 g/mol	logS: -4.82291	SlogP: 3.47972	Reactive groups: 0

Topological Properties
Globularity: 0.15496	Sterimol/B1: 3.39181	Sterimol/B2: 3.81687	Sterimol/B3: 6.02666
Sterimol/B4: 6.0415	Sterimol/L: 15.535

Surface and Volume Properties
Accessible surface: 613.983	Positive charged surface: 330.473	Negative charged surface: 283.51	Volume: 355.75
Hydrophobic surface: 443.797	Hydrophilic surface: 170.186

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.