MMsINC Database Search


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MMsINC code: MMs01629582

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1sc(cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9942 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.8748	SlogP: 3.8284	Reactive groups: 0

Topological Properties
Globularity: 0.0633344	Sterimol/B1: 2.4587	Sterimol/B2: 3.35923	Sterimol/B3: 4.51914
Sterimol/B4: 7.933	Sterimol/L: 17.6146

Surface and Volume Properties
Accessible surface: 599.935	Positive charged surface: 295.988	Negative charged surface: 303.947	Volume: 324
Hydrophobic surface: 506.654	Hydrophilic surface: 93.281

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.