MMsINC Database Search


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MMsINC code: MMs01497943

Type: Tautomer
Formula: C₁₆H₁₈ClN₃O₃S₂

SMILES:

Clc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

InChI=1/C16H18ClN3O3S2/c17-13-4-1-2-5-14(13)18-15(21)12-19-7-9-20(10-8-19)25(22,23)16-6-3-11-24-16/h1-6,11H,7-10,12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.416 kcal/mol

Physical Properties
Molecular Weight: 399.923 g/mol	logS: -4.0409	SlogP: 2.3465	Reactive groups: 0

Topological Properties
Globularity: 0.105139	Sterimol/B1: 3.04213	Sterimol/B2: 3.79921	Sterimol/B3: 5.22906
Sterimol/B4: 5.79858	Sterimol/L: 16.729

Surface and Volume Properties
Accessible surface: 607.359	Positive charged surface: 318.94	Negative charged surface: 288.419	Volume: 338.875
Hydrophobic surface: 517.656	Hydrophilic surface: 89.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01497942
ENAMINE-ZINC03539119