MMsINC Database Search


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MMsINC code: MMs01510541

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₄S₂

SMILES:

Clc1cc(C)c(NS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)cc1

InChI:

InChI=1/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/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)=43.1706 kcal/mol

Physical Properties
Molecular Weight: 416.95 g/mol	logS: -4.50946	SlogP: 3.47972	Reactive groups: 0

Topological Properties
Globularity: 0.127268	Sterimol/B1: 3.04099	Sterimol/B2: 3.81718	Sterimol/B3: 5.87508
Sterimol/B4: 6.01997	Sterimol/L: 15.378

Surface and Volume Properties
Accessible surface: 613.096	Positive charged surface: 304.02	Negative charged surface: 309.076	Volume: 357.5
Hydrophobic surface: 448.804	Hydrophilic surface: 164.292

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.