MMsINC Database Search


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MMsINC code: MMs01561148

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CSC2CCCC2)cc1

InChI:

InChI=1/C17H23ClN2O3S2/c18-14-5-7-16(8-6-14)25(22,23)20-11-9-19(10-12-20)17(21)13-24-15-3-1-2-4-15/h5-8,15H,1-4,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7917 kcal/mol

Physical Properties
Molecular Weight: 402.967 g/mol	logS: -4.19595	SlogP: 2.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0579942	Sterimol/B1: 3.40786	Sterimol/B2: 4.04869	Sterimol/B3: 4.65688
Sterimol/B4: 6.52651	Sterimol/L: 18.8577

Surface and Volume Properties
Accessible surface: 644.869	Positive charged surface: 381.541	Negative charged surface: 263.328	Volume: 358.125
Hydrophobic surface: 531.315	Hydrophilic surface: 113.554

Pharmacophoric Properties
Hydrogen bond donors: 0	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.