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MMsINC code: MMs01027177

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)NCc2occc2)cc(cc3)C)cc1

InChI:

InChI=1/C21H17ClN2O2S/c1-13-4-9-17-18(11-13)24-19(21(25)23-12-15-3-2-10-26-15)20(17)27-16-7-5-14(22)6-8-16/h2-11,24H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0172 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -7.54677	SlogP: 6.07032	Reactive groups: 0

Topological Properties
Globularity: 0.104947	Sterimol/B1: 2.25291	Sterimol/B2: 4.18558	Sterimol/B3: 4.90923
Sterimol/B4: 11.8836	Sterimol/L: 15.4268

Surface and Volume Properties
Accessible surface: 666.221	Positive charged surface: 312.078	Negative charged surface: 351.639	Volume: 362
Hydrophobic surface: 592.899	Hydrophilic surface: 73.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.