MMsINC Database Search


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MMsINC code: MMs01054258

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S₂

SMILES:

Clc1cc(NS(=O)(=O)c2cc3N(CCSc3cc2)C(=O)C)ccc1C

InChI:

InChI=1/C17H17ClN2O3S2/c1-11-3-4-13(9-15(11)18)19-25(22,23)14-5-6-17-16(10-14)20(12(2)21)7-8-24-17/h3-6,9-10,19H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.568 kcal/mol

Physical Properties
Molecular Weight: 396.919 g/mol	logS: -5.21518	SlogP: 3.90782	Reactive groups: 0

Topological Properties
Globularity: 0.135912	Sterimol/B1: 3.19841	Sterimol/B2: 3.41059	Sterimol/B3: 5.26818
Sterimol/B4: 6.8953	Sterimol/L: 15.4466

Surface and Volume Properties
Accessible surface: 588.225	Positive charged surface: 302.357	Negative charged surface: 285.868	Volume: 333.625
Hydrophobic surface: 444.057	Hydrophilic surface: 144.168

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.