MMsINC Database Search


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MMsINC code: MMs02089294

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-11-8-12(2)10-13(9-11)19-17(21)14-4-3-7-20(14)25(22,23)16-6-5-15(18)24-16/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5364 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.80565	SlogP: 3.81014	Reactive groups: 0

Topological Properties
Globularity: 0.119489	Sterimol/B1: 2.82156	Sterimol/B2: 3.7783	Sterimol/B3: 5.46949
Sterimol/B4: 7.9062	Sterimol/L: 15.7745

Surface and Volume Properties
Accessible surface: 621.458	Positive charged surface: 321.036	Negative charged surface: 300.423	Volume: 344.875
Hydrophobic surface: 551.015	Hydrophilic surface: 70.443

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