MMsINC Database Search


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MMsINC code: MMs00960060

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C17H19ClN2O3S2/c18-15-5-2-1-4-14(15)12-19-17(21)13-7-9-20(10-8-13)25(22,23)16-6-3-11-24-16/h1-6,11,13H,7-10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2594 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -4.24707	SlogP: 3.385	Reactive groups: 0

Topological Properties
Globularity: 0.104717	Sterimol/B1: 4.09184	Sterimol/B2: 4.27943	Sterimol/B3: 4.46197
Sterimol/B4: 5.66685	Sterimol/L: 16.2835

Surface and Volume Properties
Accessible surface: 609.36	Positive charged surface: 309.072	Negative charged surface: 300.288	Volume: 343.625
Hydrophobic surface: 507.597	Hydrophilic surface: 101.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.