MMsINC Database Search


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MMsINC code: MMs00444266

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(NC(=O)c2scc(S(=O)(=O)N3CCCCC3)c2)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c17-12-4-6-13(7-5-12)18-16(20)15-10-14(11-23-15)24(21,22)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5299 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.56354	SlogP: 3.8284	Reactive groups: 0

Topological Properties
Globularity: 0.055828	Sterimol/B1: 3.49844	Sterimol/B2: 3.77762	Sterimol/B3: 4.36431
Sterimol/B4: 5.35851	Sterimol/L: 19.0286

Surface and Volume Properties
Accessible surface: 594.77	Positive charged surface: 294.51	Negative charged surface: 300.26	Volume: 324
Hydrophobic surface: 502.565	Hydrophilic surface: 92.205

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.