MMsINC Database Search


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MMsINC code: MMs01161013

Type: Neutral
Formula: C₁₇H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCC3(SCCN3C(=O)C(C)C)CC2)cc1

InChI:

InChI=1/C17H23ClN2O3S2/c1-13(2)16(21)20-11-12-24-17(20)7-9-19(10-8-17)25(22,23)15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.059 kcal/mol

Physical Properties
Molecular Weight: 402.967 g/mol	logS: -4.25927	SlogP: 3.0522	Reactive groups: 0

Topological Properties
Globularity: 0.14131	Sterimol/B1: 2.58285	Sterimol/B2: 3.9941	Sterimol/B3: 5.11014
Sterimol/B4: 6.14974	Sterimol/L: 16.0535

Surface and Volume Properties
Accessible surface: 580.596	Positive charged surface: 320.781	Negative charged surface: 259.815	Volume: 345.25
Hydrophobic surface: 447.41	Hydrophilic surface: 133.186

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.