MMsINC Database Search


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MMsINC code: MMs02066395

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCn3c(ccc3)C2c2ccccc2)ccc1

InChI:

InChI=1/C19H17ClN2O2S/c20-16-8-4-9-17(14-16)25(23,24)22-13-12-21-11-5-10-18(21)19(22)15-6-2-1-3-7-15/h1-11,14,19H,12-13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7869 kcal/mol

Physical Properties
Molecular Weight: 372.876 g/mol	logS: -4.20752	SlogP: 4.2973	Reactive groups: 0

Topological Properties
Globularity: 0.24215	Sterimol/B1: 3.24033	Sterimol/B2: 4.0116	Sterimol/B3: 5.35984
Sterimol/B4: 7.12664	Sterimol/L: 14.9177

Surface and Volume Properties
Accessible surface: 573.181	Positive charged surface: 276.394	Negative charged surface: 296.787	Volume: 334
Hydrophobic surface: 503.202	Hydrophilic surface: 69.979

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.