MMsINC Database Search


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MMsINC code: MMs00515862

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1ccccc1CNS(=O)(=O)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O3S/c1-23-15-8-9-16(13-6-4-10-19-17(13)15)24(21,22)20-11-12-5-2-3-7-14(12)18/h2-10,20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2277 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -4.36397	SlogP: 3.6417	Reactive groups: 0

Topological Properties
Globularity: 0.140929	Sterimol/B1: 2.59931	Sterimol/B2: 2.98212	Sterimol/B3: 6.57473
Sterimol/B4: 6.93569	Sterimol/L: 15.9971

Surface and Volume Properties
Accessible surface: 571.339	Positive charged surface: 320.617	Negative charged surface: 247.74	Volume: 312.875
Hydrophobic surface: 476.017	Hydrophilic surface: 95.322

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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Ions/Tautomers related molecules: no related molecules available.